Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3069063

Structure

InChI Key XTWMLXVGQRVEMQ-UHFFFAOYSA-N
Smiles O=C(c1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1)c1ccc(cc1)c1ccccc1
InChI
InChI=1S/C33H21NO3/c35-31(23-15-13-22(14-16-23)21-7-2-1-3-8-21)24-17-19-25(20-18-24)34-29-12-6-11-28-30(29)33(37)27-10-5-4-9-26(27)32(28)36/h1-20,34H

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H21N1O3
Molecular Weight 479.15
AlogP 7.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 63.24
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 55879-93-1
NORMAN SUSDAT
PubChem 91913
ChemSpider 82993.0