Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072681

Structure

InChI Key VFCJEFOSAGTGOU-UHFFFAOYSA-N
Smiles Cc1c(N=Nc2c(Cl)cc(cc2)[N+](=O)[O-])c(N)nc(NCCCOCCCCO)c1C#N
InChI
InChI=1S/C20H24ClN7O4/c1-13-15(12-22)20(24-7-4-10-32-9-3-2-8-29)25-19(23)18(13)27-26-17-6-5-14(28(30)31)11-16(17)21/h5-6,11,29H,2-4,7-10H2,1H3,(H3,23,24,25)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24Cl1N7O4
Molecular Weight 461.16
AlogP 4.24
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 172.78
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 72939-67-4
NORMAN SUSDAT
PubChem 175335
ChemSpider 152797.0