Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3065407

Structure

InChI Key NOSYDKSCDZTOKC-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Cl)cc(cc1)S(=O)(=O)C
InChI
InChI=1S/C19H23ClN4O3S/c1-5-24(6-2)14-7-9-18(19(11-14)21-13(3)25)23-22-17-10-8-15(12-16(17)20)28(4,26)27/h7-12H,5-6H2,1-4H3,(H,21,25)/b23-22-

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23Cl1N4O3S1
Molecular Weight 422.12
AlogP 5.61
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 94.69
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 13301-60-5
NORMAN SUSDAT
PubChem 83321
ChemSpider 75181.0