Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067172

Structure

InChI Key GHZNIHNOUZAYQX-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Br)cc(cc1S(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C19H22BrN5O5S/c1-5-24(6-2)13-7-8-16(17(10-13)21-12(3)26)22-23-19-15(20)9-14(25(27)28)11-18(19)31(4,29)30/h7-11H,5-6H2,1-4H3,(H,21,26)/b23-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22Br1N5O5S1
Molecular Weight 511.05
AlogP 5.63
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 137.83
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 25986-44-1
NORMAN SUSDAT
PubChem 117701
ChemSpider 105181.0