Molecule

ID:25476

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉Cl₂NO₂
Molecular Mass
318.15416
Exact Mass
317.00103389
Charge
0
InChI
InChI=1S/C16H9Cl2NO2/c17-9-5-6-14-11(7-9)12(16(20)21)8-15(19-14)10-3-1-2-4-13(10)18/h1-8H,(H,20,21)
InChIKey
LXGSLRADSMSFOP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(cc(n2)c1ccccc1Cl)C(=O)O
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)Cl)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.5552545
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0909705
LogD (pH = 7.4)
1.6714512
Log P
5.0296483
Molar Refractivity
81.6093
Polarizability
33.95851
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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