Molecule

ID:26904

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₃NO
Molecular Mass
238.49834
Exact Mass
236.95149686
Charge
0
InChI
InChI=1S/C8H6Cl3NO/c9-4-7(13)12-6-3-1-2-5(10)8(6)11/h1-3H,4H2,(H,12,13)
InChIKey
NBGQBIFGVDDWKO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccc(c1Cl)Cl
Isomeric Smiles
c1(c(NC(=O)CCl)cccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
12.071569
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9563892
LogD (pH = 7.4)
2.9563806
Log P
2.9563894
Molar Refractivity
55.2838
Polarizability
20.956354
Polar Surface Area
29.1
Rotatable Bonds
2
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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