Molecule
ID:14845
General Information
Molecular Formula
C₃HClN₄
Molecular Mass
128.51984
Exact Mass
127.98897373
Charge
0
InChI
InChI=1S/C3HClN4/c4-3-2(1-5)6-8-7-3/h(H,6,7,8)
InChIKey
FXURSNQKZJOZMH-UHFFFAOYSA-N
Canonic Smiles
Clc1c(nn[nH]1)C#N
Isomeric Smiles
c1(c([nH]nn1)Cl)C#N
Calculated Properties
JChem
Acid pKa
5.7770314
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27889135
LogD (pH = 7.4)
-0.8689598
Log P
0.4575558
Molar Refractivity
28.2579
Polarizability
10.225266
Polar Surface Area
65.36
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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