Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10570360

Structure

InChI Key OQJREYQHKLULTR-UHFFFAOYSA-N
Smiles CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(cc1)-c1ccccc1C(N)=NO
InChI
InChI=1S/C25H24N4O4/c1-3-33-25-27-21-10-6-9-20(24(30)32-2)22(21)29(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(26)28-31/h4-14,31H,3,15H2,1-2H3,(H2,26,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24N4O4
Molecular Weight 444.18
AlogP 4.24
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 109.46
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 147403-65-4
NORMAN SUSDAT
PubChem 70700485
ChemSpider 8702655.0