Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y8DT9MJ8LJ
EPA CompTox DTXSID2063008

Structure

InChI Key ZFENFGROVBOJMF-UHFFFAOYSA-N
Smiles Cc1c(C)c2c(nc1)c(N)ccc2
InChI
InChI=1S/C11H12N2/c1-7-6-13-11-9(8(7)2)4-3-5-10(11)12/h3-6H,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2
Molecular Weight 172.1
AlogP 2.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 38.91
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 3393-72-4
NORMAN SUSDAT
FDA SRS Y8DT9MJ8LJ
PubChem 76928
ChemSpider 69379.0