Molecule

ID:30547

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂N₃
Molecular Mass
230.09386
Exact Mass
229.01735266
Charge
0
InChI
InChI=1S/C9H8ClN3.ClH/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8;/h1-5H,(H3,11,12,13);1H
InChIKey
LOAUCNPHTUNVNE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1n[nH]c(c1)N.Cl
Isomeric Smiles
c1(cc([nH]n1)N)c1c(Cl)cccc1.Cl
Calculated Properties
JChem
Acid pKa
14.105499
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1721253
LogD (pH = 7.4)
2.1748798
Log P
2.1749153
Molar Refractivity
53.2681
Polarizability
21.093472
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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