Molecule

ID:51118

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-9(14)13-7-6-10-2-4-11(5-3-10)17-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
LTFUUMDSYNAXBD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCCc1ccc(cc1)OCC(=O)O
Isomeric Smiles
C(=O)(COc1ccc(cc1)CCNC(=O)C)O
Calculated Properties
JChem
Acid pKa
3.7414782
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2319067
LogD (pH = 7.4)
-2.7614536
Log P
0.52683413
Molar Refractivity
61.278
Polarizability
23.817379
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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