Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071799

Structure

InChI Key XESUQLJISQTRDH-UHFFFAOYSA-N
Smiles Cc1c(C#N)c(N)nc(NCCCOCCCCO)c1N=Nc1c(Cl)cc(cc1C#N)[N+](=O)[O-]
InChI
InChI=1S/C21H23ClN8O4/c1-13-16(12-24)20(25)27-21(26-5-4-8-34-7-3-2-6-31)18(13)28-29-19-14(11-23)9-15(30(32)33)10-17(19)22/h9-10,31H,2-8H2,1H3,(H3,25,26,27)/b29-28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23Cl1N8O4
Molecular Weight 486.15
AlogP 3.71
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 199.07
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 68877-62-3
NORMAN SUSDAT
PubChem 111685
ChemSpider 100180.0