Molecule

ID:25736

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO₃
Molecular Mass
242.6987
Exact Mass
242.07097202
Charge
0
InChI
InChI=1S/C12H15ClO3/c1-7-5-9(6-8(2)10(7)13)16-12(3,4)11(14)15/h5-6H,1-4H3,(H,14,15)
InChIKey
VMKNHGYEWGGFQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc(C)c(c(c1)C)Cl)(C)C
Isomeric Smiles
C(C(=O)O)(Oc1cc(c(c(c1)C)Cl)C)(C)C
Calculated Properties
JChem
Acid pKa
3.703279
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1303365
LogD (pH = 7.4)
0.62182605
Log P
3.9259756
Molar Refractivity
62.7002
Polarizability
24.307674
Polar Surface Area
46.53
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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