Molecule
ID:25696
General Information
Molecular Formula
C₁₀H₁₁ClO₃
Molecular Mass
214.64554
Exact Mass
214.03967189
Charge
0
InChI
InChI=1S/C10H11ClO3/c1-2-8(10(12)13)14-9-6-4-3-5-7(9)11/h3-6,8H,2H2,1H3,(H,12,13)
InChIKey
COHQCOPPYROAKU-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1ccccc1Cl
Isomeric Smiles
C(=O)(C(Oc1c(Cl)cccc1)CC)O
Calculated Properties
JChem
Acid pKa
3.420752
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9211723
LogD (pH = 7.4)
-0.408687
Log P
2.9888892
Molar Refractivity
52.4285
Polarizability
20.822311
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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