Molecule

ID:35868

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-9(2)15-11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+
InChIKey
COFJCCOVYSOPKE-VMPITWQZSA-N
Canonic Smiles
CC(Oc1ccc(cc1)/C=C/C(=O)O)C
Isomeric Smiles
C(=O)(/C=C/c1ccc(OC(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
3.8253136
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0740473
LogD (pH = 7.4)
-0.4987764
Log P
2.751798
Molar Refractivity
58.6905
Polarizability
22.391327
Polar Surface Area
46.53
Rotatable Bonds
4
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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