Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TTX2EL8AUW
EPA CompTox DTXSID80196076

Structure

InChI Key FDPVTENMNDHFNK-UHFFFAOYSA-N
Smiles Nc1c(cccc1)C(=O)Nc1ccccc1
InChI
InChI=1S/C13H12N2O/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,14H2,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12N2O1
Molecular Weight 212.09
AlogP 2.91
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 58.61
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 4424-17-3
NORMAN SUSDAT
FDA SRS TTX2EL8AUW
PubChem 78142
ChemSpider 70518.0