Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4072815

Structure

InChI Key LIMVWSXMKAREHI-UHFFFAOYSA-N
Smiles CC(=O)Nc1ccc(Nc2ccc(Nc3ccc(NC(=O)C)cc3)c3c2C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C30H24N4O4/c1-17(35)31-19-7-11-21(12-8-19)33-25-15-16-26(34-22-13-9-20(10-14-22)32-18(2)36)28-27(25)29(37)23-5-3-4-6-24(23)30(28)38/h3-16,33-34H,1-2H3,(H,31,35)(H,32,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H24N4O4
Molecular Weight 504.18
AlogP 7.17
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 123.38
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 75508-31-5
NORMAN SUSDAT
PubChem 5490756
ChemSpider 4590379.0