Molecule

ID:55873

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₂N₃
Molecular Mass
232.10974
Exact Mass
231.03300273
Charge
0
InChI
InChI=1S/C9H10ClN3.ClH/c10-5-6-11-9-12-7-3-1-2-4-8(7)13-9;/h1-4H,5-6H2,(H2,11,12,13);1H
InChIKey
PBTXQPLGWYDSPF-UHFFFAOYSA-N
Canonic Smiles
ClCCNc1nc2c([nH]1)cccc2.Cl
Isomeric Smiles
c1(nc2c([nH]1)cccc2)NCCCl.Cl
Calculated Properties
JChem
Acid pKa
12.424882
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9177956
LogD (pH = 7.4)
1.949802
Log P
2.081022
Molar Refractivity
53.9789
Polarizability
21.27157
Polar Surface Area
40.71
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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