Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 12PZ582CI0
EPA CompTox DTXSID00206727

Structure

InChI Key IQQDNMHUOLMLNJ-UHFFFAOYSA-N
Smiles Oc1cnc2ccccc2c1
InChI
InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O1
Molecular Weight 145.05
AlogP 1.94
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 580-18-7
NORMAN SUSDAT
FDA SRS 12PZ582CI0
PubChem 11376
ChemSpider 10331.0