Molecule

ID:25616

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁Cl₂NO₂
Molecular Mass
332.18074
Exact Mass
331.01668396
Charge
0
InChI
InChI=1S/C17H11Cl2NO2/c1-9-14(17(21)22)12-6-3-7-13(19)16(12)20-15(9)10-4-2-5-11(18)8-10/h2-8H,1H3,(H,21,22)
InChIKey
QCWDDJQETRNHFX-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1nc2c(Cl)cccc2c(c1C)C(=O)O
Isomeric Smiles
n1c(c(c(c2c1c(Cl)ccc2)C(=O)O)C)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
3.3763824
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4327772
LogD (pH = 7.4)
2.1342666
Log P
5.54307
Molar Refractivity
86.6505
Polarizability
35.734932
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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