Molecule

ID:82044

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀Cl₂N₂O₂
Molecular Mass
333.1688
Exact Mass
332.01193293
Charge
0
InChI
InChI=1S/C16H10Cl2N2O2/c17-12-9-5-4-8-11(12)14-13(16(21)22)15(18)20(19-14)10-6-2-1-3-7-10/h1-9H,(H,21,22)
InChIKey
KJFFPJOZJQPHCC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1nn(c(c1C(=O)O)Cl)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(c(c(n1)c1c(cccc1)Cl)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.243721
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4350727
LogD (pH = 7.4)
1.2350694
Log P
4.672823
Molar Refractivity
86.0508
Polarizability
34.493267
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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