Molecule

ID:43322

General Information
Structure
MolImage
Molecular Formula
C₆H₂Cl₃NO₂
Molecular Mass
226.44458
Exact Mass
224.91511135
Charge
0
InChI
InChI=1S/C6H2Cl3NO2/c7-2-1-10-5(9)4(8)3(2)6(11)12/h1H,(H,11,12)
InChIKey
TYMTYHMQJHSRIF-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(c1Cl)C(=O)O)Cl
Isomeric Smiles
c1(c(c(ncc1Cl)Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3499556
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.31011987
LogD (pH = 7.4)
-0.9695632
Log P
2.4454675
Molar Refractivity
46.633
Polarizability
17.85914
Polar Surface Area
50.19
Rotatable Bonds
1
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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