Molecule

ID:25668

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₃
Molecular Mass
214.64554
Exact Mass
214.03967189
Charge
0
InChI
InChI=1S/C10H11ClO3/c1-6-3-4-8(11)9(5-6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
InChIKey
FYAUPTBCTGCOAA-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1cc(C)ccc1Cl
Isomeric Smiles
c1(OC(C(=O)O)C)c(ccc(c1)C)Cl
Calculated Properties
JChem
Acid pKa
3.4580865
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9478567
LogD (pH = 7.4)
-0.4076964
Log P
2.979788
Molar Refractivity
52.9457
Polarizability
20.746178
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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