Molecule

ID:35874

General Information
Structure
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-9(2)15-11-6-4-3-5-10(11)7-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-7+
InChIKey
FLQYLVIWICFVMT-BQYQJAHWSA-N
Canonic Smiles
CC(Oc1ccccc1/C=C/C(=O)O)C
Isomeric Smiles
C(=C\C(=O)O)/c1c(OC(C)C)cccc1
Calculated Properties
JChem
Acid pKa
4.325937
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5514908
LogD (pH = 7.4)
-0.19216065
Log P
2.751798
Molar Refractivity
58.6905
Polarizability
22.393597
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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