Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NB96PB9MBJ
EPA CompTox DTXSID8063620

Structure

InChI Key MZKALFCNIJHTJG-UHFFFAOYSA-N
Smiles O=C1CC(=NN1c1ccccc1)c1ccccc1
InChI
InChI=1S/C15H12N2O/c18-15-11-14(12-7-3-1-4-8-12)16-17(15)13-9-5-2-6-10-13/h1-10H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12N2O1
Molecular Weight 236.09
AlogP 2.83
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 32.67
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 4845-49-2
NORMAN SUSDAT
FDA SRS NB96PB9MBJ
PubChem 78559
ChemSpider 70920.0