Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069265

Structure

InChI Key KHRQFBKQASROHI-UHFFFAOYSA-N
Smiles CCN(CC)S(=O)(=O)c1c(Cl)cc(N=Nc2c(NC(=O)C)cc(cc2)N(CCO)CCO)c(Cl)c1
InChI
InChI=1S/C22H29Cl2N5O5S/c1-4-29(5-2)35(33,34)22-14-17(23)20(13-18(22)24)27-26-19-7-6-16(12-21(19)25-15(3)32)28(8-10-30)9-11-31/h6-7,12-14,30-31H,4-5,8-11H2,1-3H3,(H,25,32)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29Cl2N5O5S1
Molecular Weight 545.13
AlogP 4.84
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 138.39
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 58547-80-1
NORMAN SUSDAT
PubChem 94103
ChemSpider 84927.0