Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50178748

Structure

InChI Key NMCBWICNRJLKKM-UHFFFAOYSA-N
Smiles Nc1ncccc1OCc1ccccc1
InChI
InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2O1
Molecular Weight 200.09
AlogP 2.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 48.14
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 24016-03-3
NORMAN SUSDAT
PubChem 90334
ChemSpider 62918.0