Molecule

ID:50972

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₃N₂O
Molecular Mass
225.45982
Exact Mass
223.93109577
Charge
0
InChI
InChI=1S/C6H3Cl3N2O/c7-2-1-11-5(9)4(8)3(2)6(10)12/h1H,(H2,10,12)
InChIKey
YCMMUAJQJPKMRS-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(c1Cl)C(=O)N)Cl
Isomeric Smiles
c1(c(c(ncc1Cl)Cl)Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
11.234608
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6385256
LogD (pH = 7.4)
1.6385816
Log P
1.6385249
Molar Refractivity
48.4552
Polarizability
18.300886
Polar Surface Area
55.98
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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