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

Structure

InChI Key ZCXIPVIGYBHUTQ-UHFFFAOYSA-N
Smiles Cc1cc2[nH]c(=O)[nH]c2cc1N
InChI
InChI=1S/C8H9N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3,(H2,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N3O1
Molecular Weight 163.07
AlogP 1.16
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 74.93
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 67014-36-2
NORMAN SUSDAT
PubChem 352271
ChemSpider 312792.0