Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 562H14C4U9
EPA CompTox DTXSID1051646

Structure

InChI Key GFFQNEGBFFGLQG-UHFFFAOYSA-N
Smiles O=C1c2ccc3nc(sc3c2C(=O)c2ccc3nc(sc3c12)c1ccccc1)c1ccccc1
InChI
InChI=1S/C28H14N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H14N2O2S2
Molecular Weight 474.05
AlogP 7.02
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 59.92
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 129-09-9
NORMAN SUSDAT
FDA SRS 562H14C4U9
PubChem 31425
ChemSpider 29155.0