Molecule

ID:25686

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₃
Molecular Mass
214.64554
Exact Mass
214.03967189
Charge
0
InChI
InChI=1S/C10H11ClO3/c1-2-9(10(12)13)14-8-5-3-4-7(11)6-8/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey
LTNOFNYWTSJBRJ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1cccc(c1)Cl
Isomeric Smiles
C(=O)(C(Oc1cc(Cl)ccc1)CC)O
Calculated Properties
JChem
Acid pKa
3.4166584
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9172533
LogD (pH = 7.4)
-0.4097553
Log P
2.9888892
Molar Refractivity
52.4285
Polarizability
20.8052
Polar Surface Area
46.53
Rotatable Bonds
4
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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