Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HTV7P28A6R
EPA CompTox DTXSID1064293

Structure

InChI Key RBQWGHBZCHFUQU-UHFFFAOYSA-N
Smiles CC(=O)Nc1cc(N)c(C)cc1
InChI
InChI=1S/C9H12N2O/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2O1
Molecular Weight 164.09
AlogP 2.19
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 58.61
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6375-16-2
NORMAN SUSDAT
FDA SRS HTV7P28A6R
PubChem 22865
ChemSpider 21422.0