Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20173068

Structure

InChI Key QPOWUYJWCJRLEE-UHFFFAOYSA-N
Smiles O=C(c1ccccn1)c1ncccc1
InChI
InChI=1S/C11H8N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8N2O1
Molecular Weight 184.06
AlogP 1.71
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 42.85
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 19437-26-4
NORMAN SUSDAT
PubChem 88065
ChemSpider 79450.0