Molecule

ID:21728

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-7-4-5-8(2)10(6-7)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)
InChIKey
MJJBTCMCULRVQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc(C)ccc1C)C
Isomeric Smiles
c1(OC(C(=O)O)C)c(ccc(c1)C)C
Calculated Properties
JChem
Acid pKa
4.0612025
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4383467
LogD (pH = 7.4)
-0.23375587
Log P
2.889165
Molar Refractivity
53.1821
Polarizability
20.575975
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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