Molecule

ID:71580

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀Cl₂N₂
Molecular Mass
217.0951
Exact Mass
216.02210369
Charge
0
InChI
InChI=1S/C9H9ClN2.ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6H2,(H,11,12);1H
InChIKey
RKAQQSCCMRPDLY-UHFFFAOYSA-N
Canonic Smiles
ClCCc1nc2c([nH]1)cccc2.Cl
Isomeric Smiles
n1c([nH]c2c1cccc2)CCCl.Cl
Calculated Properties
JChem
Acid pKa
12.432637
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5503064
LogD (pH = 7.4)
2.1385074
Log P
2.1569252
Molar Refractivity
48.8618
Polarizability
20.062683
Polar Surface Area
28.68
Rotatable Bonds
2
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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