Molecule

ID:63109

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₄
Molecular Mass
154.55712
Exact Mass
154.0046238
Charge
0
InChI
InChI=1S/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)
InChIKey
JBMBVWROWJGFMG-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(n1)nc[nH]2
Isomeric Smiles
c12c(nc(Cl)nc1)nc[nH]2
Calculated Properties
JChem
Acid pKa
10.426572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6118167
LogD (pH = 7.4)
0.6116363
Log P
0.61200607
Molar Refractivity
37.084
Polarizability
14.253957
Polar Surface Area
54.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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