Molecule

ID:17637

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-8-7-9(16-2)3-4-10(8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKey
OGCYNHAUTSYTNA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C)C(=O)CCC(=O)O
Isomeric Smiles
c1(c(cc(cc1)OC)C)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.791045
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.6101033E-4
LogD (pH = 7.4)
-1.554966
Log P
1.7115062
Molar Refractivity
58.8585
Polarizability
22.571209
Polar Surface Area
63.6
Rotatable Bonds
5
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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