Molecule

ID:121224

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₆
Molecular Mass
184.5864
Exact Mass
184.02642187
Charge
0
InChI
InChI=1S/C5H5ClN6/c6-5-10-3-2(8-1-9-3)4(11-5)12-7/h1H,7H2,(H2,8,9,10,11,12)
InChIKey
QCFNQRYMMJROEN-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(Cl)nc2c1nc[nH]2
Isomeric Smiles
n1c(c2c(nc1Cl)[nH]cn2)NN
Calculated Properties
JChem
Acid pKa
9.38133
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.58661634
LogD (pH = 7.4)
0.5906962
Log P
0.5981062
Molar Refractivity
47.1042
Polarizability
16.849447
Polar Surface Area
92.51
Rotatable Bonds
1
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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