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API & reference standards

Levonordefrin

Levonordefrin is listed in the API and reference-standard collection. Its represented structure has formula C9H13NO3 and a calculated molecular weight of 183.21 g/mol.

2D chemical structure

N H 2 H O O H O H ( S ) ( R )

Chemical identity

Catalog name
Levonordefrin
Common name
Levonordefrin
Chemical name
4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol
CAS
Not available
SMILES
C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChI
InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1
InChIKey
GEFQWZLICWMTKF-CDUCUWFYSA-N

Record ID: A60b9affda1a4

Computed properties

C9H13NO3 Molecular formula
183.207 g/molMolecular weight
183.0895 DaMonoisotopic exact mass
86.71 ŲTopological polar surface area
0.4784 Calculated LogP (Wildman–Crippen)
48.3808 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
4 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 N O 0 3 6 9 12 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 weight183.20713.22
Calculated LogP (Wildman–Crippen)0.478418.52
Topological polar surface area86.7163.03
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H13NO3dimensionless
Molecular weight183.207g/mol
Monoisotopic exact mass183.0895Da
Topological polar surface area86.71Ų
Calculated LogP (Wildman–Crippen)0.4784dimensionless
Molar refractivity (Wildman–Crippen)48.3808cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)2count
Heavy atoms13count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area76.2488Ų
Valence electrons72count
Radical electrons0count
Bertz complexity298.9113index
Balaban J2.9668index

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 Levonordefrin

PDE, HBEL and impurity assessment for Levonordefrin

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

For pharmaceutical development, explore prediction of degradation products of Levonordefrin and qualification of impurities related to Levonordefrin.

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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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