Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90197195

Structure

InChI Key MKKCVNJPERCQBR-KXBFYZLASA-N
Smiles CC[C@H](C)[C@H](NC(=O)OC(C)(C)c1ccc(cc1)c1ccccc1)C(=O)O
InChI
InChI=1S/C22H27NO4/c1-5-15(2)19(20(24)25)23-21(26)27-22(3,4)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-15,19H,5H2,1-4H3,(H,23,26)(H,24,25)/t15?,19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27N1O4
Molecular Weight 369.19
AlogP 5.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 79.12
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 47553-71-9
NORMAN SUSDAT
PubChem 6452093
ChemSpider 4954534.0