Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0070443

Structure

InChI Key KHMGYVWUOXVNNR-UHFFFAOYSA-N
Smiles O=C1c2c(cc(NC(=S)c3ccccc3)cc2)C(=O)c2c1cc(NC(=S)c1ccccc1)cc2
InChI
InChI=1S/C28H18N2O2S2/c31-25-22-14-12-20(30-28(34)18-9-5-2-6-10-18)16-24(22)26(32)21-13-11-19(15-23(21)25)29-27(33)17-7-3-1-4-8-17/h1-16H,(H,29,33)(H,30,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H18N2O2S2
Molecular Weight 478.08
AlogP 6.48
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.86
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 66214-56-0
NORMAN SUSDAT
PubChem 3034770
ChemSpider 2299179.0