Molecule

ID:10628

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey
RERBQXVRXYCGLT-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)CC(=O)O)C
Isomeric Smiles
c1c(ccc(c1)CC(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
4.7968507
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0750136
LogD (pH = 7.4)
0.30040428
Log P
2.8560033
Molar Refractivity
51.5564
Polarizability
19.962221
Polar Surface Area
37.3
Rotatable Bonds
3
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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