Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00239934

Structure

InChI Key MGNFFUHBTQWOSG-UHFFFAOYSA-N
Smiles Cc1cc(C)c(C(=O)n2ccnc2c2ccccc2)c(C)c1
InChI
InChI=1S/C19H18N2O/c1-13-11-14(2)17(15(3)12-13)19(22)21-10-9-20-18(21)16-7-5-4-6-8-16/h4-12H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N2O1
Molecular Weight 290.14
AlogP 4.16
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 34.89
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 93951-24-7
NORMAN SUSDAT
PubChem 3023044
ChemSpider 2289362.0