Molecule

ID:11162

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂N₃
Molecular Mass
234.12562
Exact Mass
233.04865279
Charge
0
InChI
InChI=1S/C9H11N3.2ClH/c1-6(10)9-11-7-4-2-3-5-8(7)12-9;;/h2-6H,10H2,1H3,(H,11,12);2*1H
InChIKey
JVEWMMVTBRJLKK-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2c([nH]1)cccc2)N.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cccc2)C(N)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.417872
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6076069
LogD (pH = 7.4)
0.031311583
Log P
1.0272031
Molar Refractivity
47.2628
Polarizability
19.90794
Polar Surface Area
54.7
Rotatable Bonds
1
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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