Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID501259390

Structure

InChI Key MZLRFUCMBQWLNV-UHFFFAOYSA-N
Smiles CN(C)C=CC(=O)c1cccnc1
InChI
InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N2O1
Molecular Weight 176.09
AlogP 1.34
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 33.2
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 55314-16-4
NORMAN SUSDAT
PubChem 567033
ChemSpider 4520294.0