Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1070480

Structure

InChI Key YAOMDDRLRVOOIC-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-]
InChI
InChI=1S/C22H23N5O6/c1-15-12-19(26(8-10-32-16(2)28)9-11-33-17(3)29)4-6-21(15)24-25-22-7-5-20(27(30)31)13-18(22)14-23/h4-7,12-13H,8-11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N5O6
Molecular Weight 453.16
AlogP 4.12
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 10.0
Polar Surface Area 147.49
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 66882-16-4
NORMAN SUSDAT
PubChem 105388
ChemSpider 95051.0