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

Structure

InChI Key OEQLRNPJISMKHT-UHFFFAOYSA-N
Smiles Cc1ccc2C(=O)C(=CNc2n1)C(O)=O
InChI
InChI=1S/C10H8N2O3/c1-5-2-3-6-8(13)7(10(14)15)4-11-9(6)12-5/h2-4,7H,1H3,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8N2O3
Molecular Weight 204.05
AlogP 0.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 79.62
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13250-97-0
NORMAN SUSDAT