Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60234905

Structure

InChI Key HBQWUISNSCLFOY-UHFFFAOYSA-N
Smiles COc1c(NC(=O)c2cc(N)c(O)cc2)ccc(c1)c1cc(OC)c(NC(=O)c2cc(N)c(O)cc2)cc1
InChI
InChI=1S/C28H26N4O6/c1-37-25-13-15(3-7-21(25)31-27(35)17-5-9-23(33)19(29)11-17)16-4-8-22(26(14-16)38-2)32-28(36)18-6-10-24(34)20(30)12-18/h3-14,33-34H,29-30H2,1-2H3,(H,31,35)(H,32,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N4O6
Molecular Weight 514.19
AlogP 5.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 176.14
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 85650-63-1
NORMAN SUSDAT
PubChem 56842331
ChemSpider 35790031.0