Molecule

ID:79422

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₆
Molecular Mass
236.66096
Exact Mass
236.057722
Charge
0
InChI
InChI=1S/C9H9ClN6/c1-6-7(12-5-11-6)4-13-15-9-3-2-8(10)14-16-9/h2-5H,1H3,(H,11,12)(H,15,16)
InChIKey
CQQUBSLJCRPTDJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)N/N=C/c1[nH]cnc1C
Isomeric Smiles
n1c[nH]c(c1C)/C=N/Nc1ccc(nn1)Cl
Calculated Properties
JChem
Acid pKa
11.996126
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5174744
LogD (pH = 7.4)
0.9418422
Log P
0.954751
Molar Refractivity
65.6895
Polarizability
22.429766
Polar Surface Area
78.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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