Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FG7FY3NCN4
EPA CompTox DTXSID1021372

Structure

InChI Key MPKIJEUTPZPJFP-UHFFFAOYSA-N
Smiles Nc1ccc(Oc2ccc(N)c(N)c2)cc1
InChI
InChI=1S/C12H13N3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,13-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13N3O1
Molecular Weight 215.11
AlogP 2.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 87.29
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 6264-66-0
NORMAN SUSDAT
FDA SRS FG7FY3NCN4
PubChem 80434
ChemSpider 72647.0