Molecule

ID:25477

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉Cl₂NO₂
Molecular Mass
318.15416
Exact Mass
317.00103389
Charge
0
InChI
InChI=1S/C16H9Cl2NO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
InChIKey
ICGJQZNTTPOWLN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)Cl)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5572305
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0918083
LogD (pH = 7.4)
1.6717387
Log P
5.0296483
Molar Refractivity
81.6093
Polarizability
33.944633
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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