Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AQ03N14XTL
EPA CompTox DTXSID3067736

Structure

InChI Key PPJSYGVFDJEMRP-UHFFFAOYSA-N
Smiles CCc1c(nccn1)C(=O)C
InChI
InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O1
Molecular Weight 150.08
AlogP 1.24
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 42.85
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 32974-92-8
NORMAN SUSDAT
FDA SRS AQ03N14XTL
PubChem 61918
ChemSpider 55779.0