Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40229551

Structure

InChI Key BRCRLXMIRKSHJK-UHFFFAOYSA-N
Smiles COc1c(NC(=O)c2ccccc2)c2c(c(NC(=O)c3ccccc3)c1)C(=O)c1ccccc1C2=O
InChI
InChI=1S/C29H20N2O5/c1-36-22-16-21(30-28(34)17-10-4-2-5-11-17)23-24(25(22)31-29(35)18-12-6-3-7-13-18)27(33)20-15-9-8-14-19(20)26(23)32/h2-16H,1H3,(H,30,34)(H,31,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H20N2O5
Molecular Weight 476.14
AlogP 5.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 108.55
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 79135-86-7
NORMAN SUSDAT
PubChem 44153150
ChemSpider 21163283.0