Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KX34AKG6FJ
EPA CompTox DTXSID4064478

Structure

InChI Key YPIFLXOVPCARGI-UHFFFAOYSA-N
Smiles CCc1nc2c(o1)cccc2
InChI
InChI=1S/C9H9NO/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O1
Molecular Weight 147.07
AlogP 2.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.03
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6797-13-3
NORMAN SUSDAT
FDA SRS KX34AKG6FJ
PubChem 23239
ChemSpider 21741.0