Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40962350

Structure

InChI Key YXKWRQLPBHVBRP-UHFFFAOYSA-N
Smiles O=C1C=CC(=O)N1C2=CC=C3C=CC4=CC=CC=5C=CC2=C3C45
InChI
InChI=1/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H11NO2
Molecular Weight 297.08
AlogP 4.01
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 37.38
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 42189-56-0
NORMAN SUSDAT
PubChem 626783