Molecule

ID:25595

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₀Cl₃NO₂
Molecular Mass
366.6258
Exact Mass
364.97771161
Charge
0
InChI
InChI=1S/C17H10Cl3NO2/c1-8-13(19)5-3-10-11(17(22)23)7-15(21-16(8)10)12-6-9(18)2-4-14(12)20/h2-7H,1H3,(H,22,23)
InChIKey
IMAWAZYPLZKRDE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl)Cl
Isomeric Smiles
c12nc(c3c(ccc(c3)Cl)Cl)cc(c1ccc(c2C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5777285
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.230251
LogD (pH = 7.4)
2.7964225
Log P
6.1471143
Molar Refractivity
91.4553
Polarizability
37.59388
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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