Molecule

ID:70887

General Information
Structure
MolImage
Molecular Formula
C₆H₂Cl₃NO₂
Molecular Mass
226.44458
Exact Mass
224.91511135
Charge
0
InChI
InChI=1S/C6H2Cl3NO2/c7-2-1-3(8)5(9)10-4(2)6(11)12/h1H,(H,11,12)
InChIKey
TVMKSGXYTVKNRK-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(C(=O)O)c(cc1Cl)Cl
Isomeric Smiles
c1(c(cc(c(n1)Cl)Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2321775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5843017
LogD (pH = 7.4)
-0.60829043
Log P
2.831318
Molar Refractivity
46.261
Polarizability
17.849428
Polar Surface Area
50.19
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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