Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QU4UN93QQX
EPA CompTox DTXSID10192081

Structure

InChI Key LAHFQGLEIGIEMT-UHFFFAOYSA-N
Smiles O=C1c2cccnc2c2c1cccc2
InChI
InChI=1S/C12H7NO/c14-12-9-5-2-1-4-8(9)11-10(12)6-3-7-13-11/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7N1O1
Molecular Weight 181.05
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Polar Surface Area 29.96
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3882-46-0
NORMAN SUSDAT
FDA SRS QU4UN93QQX
PubChem 77489
ChemSpider 69898.0