Molecule

ID:112167

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁Cl₃O₃
Molecular Mass
297.56224
Exact Mass
295.97737725
Charge
0
InChI
InChI=1S/C11H11Cl3O3/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)
InChIKey
GZUDHUGCWGMLIO-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl)C
Isomeric Smiles
CC(C)C(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0016336
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.100864
LogD (pH = 7.4)
1.0875536
Log P
4.561951
Molar Refractivity
66.5097
Polarizability
26.565548
Polar Surface Area
46.53
Rotatable Bonds
4
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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