Molecule

ID:31465

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₃
Molecular Mass
214.64554
Exact Mass
214.03967189
Charge
0
InChI
InChI=1S/C10H11ClO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKey
SIYAHZSHQIPQLY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCOc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(O)CCCOc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
3.8857605
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.80385333
LogD (pH = 7.4)
-0.79761326
Log P
2.4232764
Molar Refractivity
52.865
Polarizability
20.797127
Polar Surface Area
46.53
Rotatable Bonds
5
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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