Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069443

Structure

InChI Key HMRLZWZWXRVZDE-UHFFFAOYSA-N
Smiles COC(=O)CCN(CCC(=O)OC)c1cc(NC(=O)C)c(cc1)N=Nc1ccc(cc1)C(=O)OC
InChI
InChI=1S/C24H28N4O7/c1-16(29)25-21-15-19(28(13-11-22(30)33-2)14-12-23(31)34-3)9-10-20(21)27-26-18-7-5-17(6-8-18)24(32)35-4/h5-10,15H,11-14H2,1-4H3,(H,25,29)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N4O7
Molecular Weight 484.2
AlogP 4.43
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 139.45
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 61038-97-9
NORMAN SUSDAT
PubChem 109041
ChemSpider 98059.0