Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067689

Structure

InChI Key GDFOHGQLIJYMJE-UHFFFAOYSA-N
Smiles CC(=O)Nc1ccc2C(=O)c3c(cccc3)C(=O)c2c1c1c(NC(=O)C)ccc2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C32H20N2O6/c1-15(35)33-23-13-11-21-25(31(39)19-9-5-3-7-17(19)29(21)37)27(23)28-24(34-16(2)36)14-12-22-26(28)32(40)20-10-6-4-8-18(20)30(22)38/h3-14H,1-2H3,(H,33,35)(H,34,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H20N2O6
Molecular Weight 528.13
AlogP 6.12
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 133.46
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 32497-38-4
NORMAN SUSDAT
PubChem 122890
ChemSpider 109541.0