Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2066018

Structure

InChI Key RETREZSKHMFVCD-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)c1nc2cc(C)ccc2o1
InChI
InChI=1S/C15H13NO/c1-10-3-6-12(7-4-10)15-16-13-9-11(2)5-8-14(13)17-15/h3-9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13N1O1
Molecular Weight 223.1
AlogP 4.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.03
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 16155-94-5
NORMAN SUSDAT
PubChem 85307
ChemSpider 76936.0