Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10178749

Structure

InChI Key HMLBFYRJCGMNTI-UHFFFAOYSA-N
Smiles O=c1n(Cc2ccccc2)cccc1OCc1ccccc1
InChI
InChI=1S/C19H17NO2/c21-19-18(22-15-17-10-5-2-6-11-17)12-7-13-20(19)14-16-8-3-1-4-9-16/h1-13H,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17N1O2
Molecular Weight 291.13
AlogP 3.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 31.23
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 24016-11-3
NORMAN SUSDAT
PubChem 90335
ChemSpider 81555.0