Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068721

Structure

InChI Key HYKFCGUBCWWEBA-UHFFFAOYSA-N
Smiles NCc1cccc(CNC(=O)O)c1
InChI
InChI=1S/C9H12N2O2/c10-5-7-2-1-3-8(4-7)6-11-9(12)13/h1-4,11H,5-6,10H2,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2O2
Molecular Weight 180.09
AlogP 0.91
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 75.35
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 52235-55-9
NORMAN SUSDAT
PubChem 104129
ChemSpider 85309.0