Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4062359

Structure

InChI Key RHEVAQGXLUQWBM-UHFFFAOYSA-N
Smiles Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)c1nc2cc3c(cc2o1)C(=O)c1c(cccc1)C3=O
InChI
InChI=1S/C29H14N2O5/c30-24-18(10-9-17-23(24)28(35)16-8-4-3-7-15(16)25(17)32)29-31-21-11-19-20(12-22(21)36-29)27(34)14-6-2-1-5-13(14)26(19)33/h1-12H,30H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H14N2O5
Molecular Weight 470.09
AlogP 4.63
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 120.33
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 2379-79-5
NORMAN SUSDAT
PubChem 75417
ChemSpider 67949.0