Molecule

ID:17309

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-3-5-10-6-9(8-13)7-11(12(10)14)15-4-2/h3,6-8,14H,1,4-5H2,2H3
InChIKey
GCRUTWYFGMDAHH-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)cc(c1O)CC=C
Isomeric Smiles
c1(c(c(cc(c1)C=O)OCC)O)CC=C
Calculated Properties
JChem
Acid pKa
7.612242
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.676575
LogD (pH = 7.4)
2.4741666
Log P
2.6798902
Molar Refractivity
60.122
Polarizability
22.464808
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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