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

Structure

InChI Key WARFMPZCVYKJGU-UHFFFAOYSA-N
Smiles ON=C1C=CN(O)c2ccccc12
InChI
InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,8,13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8N2O2
Molecular Weight 176.06
AlogP 2.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.9
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 4637-56-3
NORMAN SUSDAT