Molecule

ID:29370

General Information
Structure
Molecular Formula
C₁₃H₁₀Cl₃N
Molecular Mass
286.5842
Exact Mass
284.98788237
Charge
0
InChI
InChI=1S/C13H10Cl3N/c14-10-5-9(6-11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7,17H,8H2
InChIKey
JGWJGWHQZYMQCN-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(CNc2ccccc2Cl)cc(c1)Cl
Isomeric Smiles
N(c1c(Cl)cccc1)Cc1cc(cc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
18.027294
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.9818735
LogD (pH = 7.4)
4.9826217
Log P
4.982631
Molar Refractivity
75.2788
Polarizability
28.51623
Polar Surface Area
12.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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