Molecule

ID:44196

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h3-8H,2,9H2,1H3,(H,13,14)/b8-5+
InChIKey
WTYNDSOJMSGRQV-VMPITWQZSA-N
Canonic Smiles
CCCOc1ccc(cc1)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/c1ccc(cc1)OCCC)O
Calculated Properties
JChem
Acid pKa
3.9561806
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3061503
LogD (pH = 7.4)
-0.32591653
Log P
2.8577454
Molar Refractivity
58.7957
Polarizability
22.39147
Polar Surface Area
46.53
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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