Molecule

ID:64947

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀ClN₃
Molecular Mass
159.6167
Exact Mass
159.05632502
Charge
0
InChI
InChI=1S/C6H9N3.ClH/c1-2-5-6(7-3-1)4-8-9-5;/h4,7H,1-3H2,(H,8,9);1H
InChIKey
PVKOWBFBILDXPG-UHFFFAOYSA-N
Canonic Smiles
C1CNc2c(C1)n[nH]c2.Cl
Isomeric Smiles
C1CCc2n[nH]cc2N1.Cl
Calculated Properties
JChem
Acid pKa
18.345978
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.10814827
LogD (pH = 7.4)
0.10857562
Log P
0.108581066
Molar Refractivity
37.426
Polarizability
12.993236
Polar Surface Area
40.71
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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