Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068894

Structure

InChI Key UUELCUSRXBMTAG-UHFFFAOYSA-N
Smiles COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1NCCC#N
InChI
InChI=1S/C18H16BrN7O6/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)/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16Br1N7O6
Molecular Weight 505.03
AlogP 5.62
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 53950-33-7
NORMAN SUSDAT
PubChem 104656
ChemSpider 94481.0