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

Structure

InChI Key XQLMPRAIWUCQHE-UHFFFAOYSA-N
Smiles Nc1ccc(C=C(C#N)C(O)=O)cc1
InChI
InChI=1S/C10H8N2O2/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5H,12H2,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8N2O2
Molecular Weight 188.06
AlogP 1.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 87.11
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 252977-62-1
NORMAN SUSDAT
PubChem 54483188
ChemSpider 57493966.0