Molecule

ID:5394

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆Cl₂O₃
Molecular Mass
257.06954
Exact Mass
255.96939941
Charge
0
InChI
InChI=1S/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
InChIKey
ATAZLMGGQQLRBC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)c1ccc(o1)C(=O)O)Cl
Isomeric Smiles
o1c(C(=O)O)ccc1c1c(ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.131608
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1251223
LogD (pH = 7.4)
0.009671801
Log P
3.4663913
Molar Refractivity
60.3284
Polarizability
24.28252
Polar Surface Area
50.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.1
LOG S
-3.92
Solubility (Water)
3.12e-02 g/l
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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