Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40192317

Structure

InChI Key RXCOGDYOZQGGMK-UHFFFAOYSA-N
Smiles Nc1c(N)cc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C13H12N2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12N2O1
Molecular Weight 212.09
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 69.11
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 39070-63-8
NORMAN SUSDAT
PubChem 135520
ChemSpider 119375.0