Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00886321

Structure

InChI Key MSHWWNISDBKPTN-UHFFFAOYSA-N
Smiles [I-].O=C(O)CC[N+]1=C(SC=2C=C(OC)C(=CC21)C)C=C(C=C3SC4=CC(OC)=C(C=C4N3CC)C)CC
InChI
InChI=1/C28H32N2O4S2.HI/c1-7-19(13-26-29(8-2)20-11-17(3)22(33-5)15-24(20)35-26)14-27-30(10-9-28(31)32)21-12-18(4)23(34-6)16-25(21)36-27;/h11-16H,7-10H2,1-6H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H33N2O4S2
Molecular Weight 652.09
AlogP 5.85
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 65.71
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 63815-95-2
NORMAN SUSDAT