Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80887295

Structure

InChI Key DFIRHORHPXOSRI-UHFFFAOYSA-N
Smiles O=C1N(N=C(C)C1N=NC2=CC(=CC=C2O)S(=O)(=O)NC)C3=CC=C(Cl)C=C3
InChI
InChI=1/C17H16ClN5O4S/c1-10-16(17(25)23(22-10)12-5-3-11(18)4-6-12)21-20-14-9-13(7-8-15(14)24)28(26,27)19-2/h3-9,16,19,24H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16ClN5O4S
Molecular Weight 421.06
AlogP 2.83
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 123.79
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 68227-56-5
NORMAN SUSDAT
PubChem 109239