Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30159590

Structure

InChI Key FSMPZHMHKJEXDT-UHFFFAOYSA-N
Smiles Nc1cc(=O)n(nc1)c1ccccc1
InChI
InChI=1S/C10H9N3O/c11-8-6-10(14)13(12-7-8)9-4-2-1-3-5-9/h1-7H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N3O1
Molecular Weight 187.07
AlogP 0.81
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 60.91
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13589-77-0
NORMAN SUSDAT
PubChem 83596
ChemSpider 75424.0