Molecule

ID:25317

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁Cl₂NO₂
Molecular Mass
332.18074
Exact Mass
331.01668396
Charge
0
InChI
InChI=1S/C17H11Cl2NO2/c1-9-15(17(21)22)12-4-2-3-5-14(12)20-16(9)11-7-6-10(18)8-13(11)19/h2-8H,1H3,(H,21,22)
InChIKey
CVKZCFQJEMNKAA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1nc2ccccc2c(c1C)C(=O)O
Isomeric Smiles
c1(nc2c(c(c1C)C(=O)O)cccc2)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.3805156
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4313173
LogD (pH = 7.4)
2.1339061
Log P
5.54307
Molar Refractivity
86.6505
Polarizability
35.728226
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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