Molecule

ID:61865

General Information
Structure
MolImage
Molecular Formula
C₅H₄ClN₅
Molecular Mass
169.57176
Exact Mass
169.01552283
Charge
0
InChI
InChI=1S/C5H4ClN5/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H3,7,8,9,10,11)
InChIKey
ASKOHPBJRRSUSJ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)c2c(n1)[nH]nc2
Isomeric Smiles
n1c2c(c(nc1N)Cl)cn[nH]2
Calculated Properties
JChem
Acid pKa
8.710567
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.41406658
LogD (pH = 7.4)
0.3941173
Log P
0.4143413
Molar Refractivity
43.2025
Polarizability
15.362457
Polar Surface Area
80.48
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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