Molecule
ID:29074
General Information
Molecular Formula
C₁₃H₁₀Cl₃N
Molecular Mass
286.5842
Exact Mass
284.98788237
Charge
0
InChI
InChI=1S/C13H10Cl3N/c14-10-6-12(16)13(7-11(10)15)17-8-9-4-2-1-3-5-9/h1-7,17H,8H2
InChIKey
RGDNLQHAMGBXQV-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1NCc1ccccc1)Cl
Isomeric Smiles
c1c(c(cc(c1Cl)Cl)Cl)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
16.96575
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.982459
LogD (pH = 7.4)
4.982629
Log P
4.982631
Molar Refractivity
75.2788
Polarizability
28.53949
Polar Surface Area
12.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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