Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067065

Structure

InChI Key NCHYZOPWMDHYNR-UHFFFAOYSA-N
Smiles Nc1c(Oc2ccc(CN3CCCC3=O)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C25H20N2O5/c26-23-19(32-15-9-7-14(8-10-15)13-27-11-3-6-20(27)29)12-18(28)21-22(23)25(31)17-5-2-1-4-16(17)24(21)30/h1-2,4-5,7-10,12,28H,3,6,11,13,26H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H20N2O5
Molecular Weight 428.14
AlogP 3.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 109.93
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 25177-16-6
NORMAN SUSDAT
PubChem 91323
ChemSpider 82461.0