Molecule

ID:25721

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₃
Molecular Mass
214.64554
Exact Mass
214.03967189
Charge
0
InChI
InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKey
TXCGAZHTZHNUAI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(cc1)Cl)(C)C
Isomeric Smiles
C(C(=O)O)(Oc1ccc(Cl)cc1)(C)C
Calculated Properties
JChem
Acid pKa
3.3717146
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7845361
LogD (pH = 7.4)
-0.51076025
Log P
2.8991327
Molar Refractivity
52.6178
Polarizability
20.796692
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
No Data Available
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Molecule Details
References
Bioactivity
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