Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9066043

Structure

InChI Key MKHJJUBOMCBUMW-UHFFFAOYSA-N
Smiles CN(C)CCSc1cc(Nc2ccccc2)c2C(=O)c3c(cccc3)C(=O)c2c1N
InChI
InChI=1S/C24H23N3O2S/c1-27(2)12-13-30-19-14-18(26-15-8-4-3-5-9-15)20-21(22(19)25)24(29)17-11-7-6-10-16(17)23(20)28/h3-11,14,26H,12-13,25H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23N3O2S1
Molecular Weight 417.15
AlogP 4.44
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 75.43
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 16388-74-2
NORMAN SUSDAT
PubChem 85390
ChemSpider 77013.0