Molecule

ID:35316

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄
Molecular Mass
239.26768
Exact Mass
239.11575803
Charge
0
InChI
InChI=1S/C12H17NO4/c1-4-17-12(16)10-7-8(2)13(9(10)3)6-5-11(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKey
ZMEURRCNVLHWSR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(n(c1C)CCC(=O)O)C
Isomeric Smiles
c1(c(n(c(c1)C)CCC(=O)O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.119631
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.35618818
LogD (pH = 7.4)
-1.3352865
Log P
1.7512096
Molar Refractivity
63.5708
Polarizability
23.92631
Polar Surface Area
68.53
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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