Molecule

ID:114149

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-7-4-8(2)9(3)10(5-7)14-6-11(12)13/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey
KNRBIDSSNNIVDN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(C)cc(c1C)C
Isomeric Smiles
c1(c(c(cc(c1)C)C)C)OCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1467996
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4646641
LogD (pH = 7.4)
-0.23511732
Log P
2.833822
Molar Refractivity
53.7294
Polarizability
20.500546
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
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Molecule Details
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References
Bioactivity
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