Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2064280

Structure

InChI Key LSCZRKJYCZGWDE-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1c1nc2cc3c(cc2s1)C(=O)c1ccccc1C3=O
InChI
InChI=1S/C36H19N3O5S/c37-30-24(36-39-25-14-22-23(16-27(25)45-36)32(41)19-11-5-4-10-18(19)31(22)40)15-26(38-35(44)17-8-2-1-3-9-17)28-29(30)34(43)21-13-7-6-12-20(21)33(28)42/h1-16H,37H2,(H,38,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H19N3O5S1
Molecular Weight 605.1
AlogP 6.73
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 139.78
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 6371-50-2
NORMAN SUSDAT
PubChem 5483377
ChemSpider 4588173.0