Molecule

ID:79421

General Information
Structure
Molecular Formula
C₉H₉ClN₆
Molecular Mass
236.66096
Exact Mass
236.057722
Charge
0
InChI
InChI=1S/C9H9ClN6/c1-6-11-4-7(13-6)5-12-15-9-3-2-8(10)14-16-9/h2-5H,1H3,(H,11,13)(H,15,16)
InChIKey
ZGKQEWRMEJRDHJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)N/N=C/c1c[nH]c(n1)C
Isomeric Smiles
n1c([nH]cc1/C=N/Nc1ccc(nn1)Cl)C
Calculated Properties
JChem
Acid pKa
10.7978115
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0208174
LogD (pH = 7.4)
1.6739799
Log P
1.7009876
Molar Refractivity
65.276
Polarizability
22.430487
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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