Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2072332

Structure

InChI Key ITLXCSMSIXIRBB-UHFFFAOYSA-N
Smiles CCCCc1ccc(Nc2c3C(=O)c4ccccc4C(=O)c3c(O)cc2)cc1
InChI
InChI=1S/C24H21NO3/c1-2-3-6-15-9-11-16(12-10-15)25-19-13-14-20(26)22-21(19)23(27)17-7-4-5-8-18(17)24(22)28/h4-5,7-14,25-26H,2-3,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21N1O3
Molecular Weight 371.15
AlogP 5.25
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 66.4
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 71334-38-8
NORMAN SUSDAT
PubChem 117115
ChemSpider 104655.0