Molecule

ID:17642

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5,10,12H,6-7H2,1H3,(H,13,14)
InChIKey
VKVBWRIOCRUFGP-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccc(cc1)C)CCC(=O)O
Isomeric Smiles
c1(C(CCC(=O)O)O)ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.621237
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.85102457
LogD (pH = 7.4)
-0.9257679
Log P
1.7827418
Molar Refractivity
53.1243
Polarizability
20.590141
Polar Surface Area
57.53
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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