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API & reference standards

AGN 193109 Sodium Salt

AGN 193109 Sodium Salt is listed in the API and reference-standard collection. Its represented structure has formula C28H23NaO2 and a calculated molecular weight of 414.48 g/mol.

2D chemical structure

O O N a

Chemical identity

Catalog name
AGN 193109 Sodium Salt
Common name
AGN 193109 Sodium Salt
Chemical name
Not available
CAS
Not available
SMILES
Cc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)[O][Na])cc4)cc32)cc1
InChI
InChI=1S/C28H24O2.Na/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30;/h4-5,8-16,18H,17H2,1-3H3,(H,29,30);/q;+1/p-1
InChIKey
JPAQKCQBQPEIHW-UHFFFAOYSA-M
Associated API
AGN 193109 Sodium Salt

Record ID: Ae9639f9260df

Computed properties

C28H23NaO2 Molecular formula
414.48 g/molMolecular weight
414.1596 DaMonoisotopic exact mass
26.3 ŲTopological polar surface area
5.7481 Calculated LogP (Wildman–Crippen)
125.9345 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H Na O 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight414.4872.47
Calculated LogP (Wildman–Crippen)5.748193.87
Topological polar surface area26.310.80
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC28H23NaO2dimensionless
Molecular weight414.48g/mol
Monoisotopic exact mass414.1596Da
Topological polar surface area26.3Ų
Calculated LogP (Wildman–Crippen)5.7481dimensionless
Molar refractivity (Wildman–Crippen)125.9345cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms31count
Heteroatoms3count
Rings4count
Aromatic rings3count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles3count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.1786fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area202.0362Ų
Valence electrons148count
Radical electrons0count
Bertz complexity1,220.7444index
Balaban J1.6936index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for AGN 193109 Sodium Salt

PDE, HBEL and impurity assessment for AGN 193109 Sodium Salt

For a substance-specific assessment, request a PDE report for AGN 193109 Sodium Salt or explore HBEL derivation for AGN 193109 Sodium Salt. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of AGN 193109 Sodium Salt and qualification of impurities related to AGN 193109 Sodium Salt.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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