Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70570361

Structure

InChI Key PCMXVTVLQVGYLX-UHFFFAOYSA-N
Smiles CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(cc1)-c1ccccc1-c1nc(=O)o[nH]1
InChI
InChI=1S/C26H22N4O5/c1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23/h4-14H,3,15H2,1-2H3,(H,28,29,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H22N4O5
Molecular Weight 470.16
AlogP 4.28
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 112.24
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 147403-52-9
NORMAN SUSDAT
PubChem 15237011
ChemSpider 13707653.0