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

Structure

InChI Key IBAUKGNDWVSETP-UHFFFAOYSA-N
Smiles O=C(OC1C=2SCCSC2C(=O)N1C=3N=C4N=C(Cl)C=CC4=CC3)N5CCN(C(=O)CC)CC5
InChI
InChI=1/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22ClN5O4S2
Molecular Weight 519.08
AlogP 3.34
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 3.0
Polar Surface Area 95.94
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 76535-71-2
NORMAN SUSDAT
PubChem 53696