Molecule

ID:25534

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉Cl₂NO₂
Molecular Mass
318.15416
Exact Mass
317.00103389
Charge
0
InChI
InChI=1S/C16H9Cl2NO2/c17-12-6-2-1-4-10(12)14-8-11(16(20)21)9-5-3-7-13(18)15(9)19-14/h1-8H,(H,20,21)
InChIKey
PCOHGGFEOKLEJU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c(cc(c2c1c(Cl)ccc2)C(=O)O)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.5612154
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0968556
LogD (pH = 7.4)
1.6734504
Log P
5.0296483
Molar Refractivity
81.6093
Polarizability
33.984722
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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