Molecule

ID:18182

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKey
AUDCUKXUYOTTBM-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1c(C)c(o2)C(=O)O
Isomeric Smiles
c12c(c(oc1CC(CC2=O)(C)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9356747
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6572929
LogD (pH = 7.4)
-1.6182116
Log P
1.8635355
Molar Refractivity
58.0702
Polarizability
21.737974
Polar Surface Area
67.51
Rotatable Bonds
1
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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