Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9072862

Structure

InChI Key YPAAQIDLHHHJAY-UHFFFAOYSA-N
Smiles Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3ccc2)cc1Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1
InChI
InChI=1S/C35H22N2O4/c1-19-16-17-20(36-27-14-6-12-25-30(27)34(40)23-10-4-2-8-21(23)32(25)38)18-29(19)37-28-15-7-13-26-31(28)35(41)24-11-5-3-9-22(24)33(26)39/h2-18,36-37H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H22N2O4
Molecular Weight 534.16
AlogP 7.03
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 92.34
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 79665-35-3
NORMAN SUSDAT
PubChem 174177
ChemSpider 151967.0