Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K3FF4VOJ6T
EPA CompTox DTXSID8070754

Structure

InChI Key FMJLZDIPOPILLS-UHFFFAOYSA-N
Smiles CCCCCc1ccc(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cc1
InChI
InChI=1S/C25H23NO4/c1-2-3-4-7-15-10-12-16(13-11-15)30-20-14-19(27)21-22(23(20)26)25(29)18-9-6-5-8-17(18)24(21)28/h5-6,8-14,27H,2-4,7,26H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23N1O4
Molecular Weight 401.16
AlogP 5.27
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 89.62
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 67875-20-1
NORMAN SUSDAT
FDA SRS K3FF4VOJ6T
PubChem 105934
ChemSpider 95462.0