Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SZL4M891O8
EPA CompTox DTXSID8062733

Structure

InChI Key XRIGHGYEGNDPEU-UHFFFAOYSA-N
Smiles O=C1c2c(cccc2)C(=O)c2c1cccc2Nc1ccccc1
InChI
InChI=1S/C20H13NO2/c22-19-14-9-4-5-10-15(14)20(23)18-16(19)11-6-12-17(18)21-13-7-2-1-3-8-13/h1-12,21H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13N1O2
Molecular Weight 299.09
AlogP 4.21
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.17
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 2944-28-7
NORMAN SUSDAT
FDA SRS SZL4M891O8
PubChem 76267
ChemSpider 68746.0