Molecule

ID:71775

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇Cl₃O₄
Molecular Mass
321.54058
Exact Mass
319.94099174
Charge
0
InChI
InChI=1S/C12H7Cl3O4/c13-6-3-8(14)11(9(15)4-6)18-5-7-1-2-10(19-7)12(16)17/h1-4H,5H2,(H,16,17)
InChIKey
OBTFZXPZLLHJPJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1)Cl)OCc1ccc(o1)C(=O)O
Isomeric Smiles
o1c(ccc1C(=O)O)COc1c(cc(cc1Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.112363
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6308511
LogD (pH = 7.4)
0.5303806
Log P
3.9900124
Molar Refractivity
71.0728
Polarizability
27.556032
Polar Surface Area
59.67
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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