Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4068452

Structure

InChI Key LGVJWBLKNKRNMY-UHFFFAOYSA-N
Smiles Clc1cc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(NC(=O)c3ccccc3)cc2)ccc1
InChI
InChI=1S/C27H17ClN2O3/c28-17-9-6-10-18(15-17)29-21-13-14-22(30-27(33)16-7-2-1-3-8-16)24-23(21)25(31)19-11-4-5-12-20(19)26(24)32/h1-15,29H,(H,30,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H17Cl1N2O3
Molecular Weight 452.09
AlogP 6.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 78.76
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 43095-98-3
NORMAN SUSDAT
PubChem 170732
ChemSpider 149266.0