Molecule

ID:21685

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-8(2)9-5-3-4-6-10(9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey
HGGPCQVBKJMWHG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1C(C)C
Isomeric Smiles
c1(c(OCC(=O)O)cccc1)C(C)C
Calculated Properties
JChem
Acid pKa
4.052099
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0790364
LogD (pH = 7.4)
-0.5898618
Log P
2.538567
Molar Refractivity
52.7966
Polarizability
20.650507
Polar Surface Area
46.53
Rotatable Bonds
4
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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