Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069870

Structure

InChI Key OKZRROQYZKWXOV-UHFFFAOYSA-N
Smiles Nc1c(OCCc2ccc(CCO)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C24H21NO5/c25-22-19(30-12-10-15-7-5-14(6-8-15)9-11-26)13-18(27)20-21(22)24(29)17-4-2-1-3-16(17)23(20)28/h1-8,13,26-27H,9-12,25H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21N1O5
Molecular Weight 403.14
AlogP 2.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 109.85
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 63467-14-1
NORMAN SUSDAT
PubChem 113253
ChemSpider 100826.0