Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YL5ZXN63Q6
EPA CompTox DTXSID30176681

Structure

InChI Key SXPJFDSMKWLOAB-UHFFFAOYSA-N
Smiles O=c1[nH]n(Cc2ccccc2)c2ccccc12
InChI
InChI=1S/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12N2O1
Molecular Weight 224.09
AlogP 2.79
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 38.05
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 2215-63-6
NORMAN SUSDAT
FDA SRS YL5ZXN63Q6
PubChem 75181
ChemSpider 67727.0