Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3V3FDT3X0M
EPA CompTox DTXSID5059119

Structure

InChI Key BCXSVFBDMPSKPT-UHFFFAOYSA-N
Smiles Nc1ccc2[nH]c(=O)[nH]c2c1
InChI
InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N3O1
Molecular Weight 149.06
AlogP 0.85
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 74.93
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 95-23-8
NORMAN SUSDAT
FDA SRS 3V3FDT3X0M
PubChem 66765
ChemSpider 60131.0