Molecule

ID:30115

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-8-7-10(14-2)5-3-9(8)4-6-11(12)13/h3,5,7H,4,6H2,1-2H3,(H,12,13)
InChIKey
HXVXYOSXSAOTAU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C)CCC(=O)O
Isomeric Smiles
c1(c(CCC(=O)O)ccc(c1)OC)C
Calculated Properties
JChem
Acid pKa
4.444693
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3208153
LogD (pH = 7.4)
-0.44183984
Log P
2.4113128
Molar Refractivity
53.471
Polarizability
20.649302
Polar Surface Area
46.53
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
No Data Available
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Molecule Details
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References
Bioactivity
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