Molecule

ID:90628

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-15-10-5-3-9(4-6-10)12(11(13)14)7-2-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKey
FKPWMQWXYOZELT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1(CCC1)C(=O)O
Isomeric Smiles
OC(=O)C1(c2ccc(cc2)OC)CCC1
Calculated Properties
JChem
Acid pKa
4.13626
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1539817
LogD (pH = 7.4)
-0.5426299
Log P
2.5331662
Molar Refractivity
55.7031
Polarizability
21.83762
Polar Surface Area
46.53
Rotatable Bonds
3
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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