Molecule

ID:81059

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₂N₃
Molecular Mass
342.22192
Exact Mass
341.04865279
Charge
0
InChI
InChI=1S/C18H13Cl2N3/c19-16-11-14(12-17(20)21-16)18(13-7-3-1-4-8-13)23-22-15-9-5-2-6-10-15/h1-12,22H
InChIKey
ZKCKLQKTJRPURN-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)/C(=N/Nc1ccccc1)/c1ccccc1
Isomeric Smiles
N(=C(\c1cc(nc(c1)Cl)Cl)/c1ccccc1)/Nc1ccccc1
Calculated Properties
JChem
Acid pKa
16.939112
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.969504
LogD (pH = 7.4)
5.9778824
Log P
5.978235
Molar Refractivity
97.9465
Polarizability
36.154186
Polar Surface Area
37.28
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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