Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068059

Structure

InChI Key GMEGSBXYAAPXTD-UHFFFAOYSA-N
Smiles COc1cc(N=Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1NCCC#N
InChI
InChI=1S/C18H16ClN7O6/c1-10(27)22-13-8-15(21-5-3-4-20)17(32-2)9-14(13)23-24-18-12(19)6-11(25(28)29)7-16(18)26(30)31/h6-9,21H,3,5H2,1-2H3,(H,22,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16Cl1N7O6
Molecular Weight 461.09
AlogP 5.51
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 188.64
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 37984-46-6
NORMAN SUSDAT
PubChem 162281
ChemSpider 142506.0