Molecule

ID:25532

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉Cl₂NO₂
Molecular Mass
318.15416
Exact Mass
317.00103389
Charge
0
InChI
InChI=1S/C16H9Cl2NO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)
InChIKey
IVDWLWGPHBNIRA-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c2c(c(cc1c1cc(Cl)ccc1)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.5620117
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0976255
LogD (pH = 7.4)
1.6737133
Log P
5.0296483
Molar Refractivity
81.6093
Polarizability
33.971287
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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