Molecule

ID:55753

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClN₃
Molecular Mass
161.63258
Exact Mass
161.07197508
Charge
0
InChI
InChI=1S/C6H11N3.ClH/c1-4-6(7-3)5(2)9-8-4;/h7H,1-3H3,(H,8,9);1H
InChIKey
UPTMVPWHTOPWBM-UHFFFAOYSA-N
Canonic Smiles
CNc1c(C)n[nH]c1C.Cl
Isomeric Smiles
[nH]1c(c(c(n1)C)NC)C.Cl
Calculated Properties
JChem
Acid pKa
18.424183
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.07974155
LogD (pH = 7.4)
0.0811218
Log P
0.08113943
Molar Refractivity
39.6804
Polarizability
13.638362
Polar Surface Area
40.71
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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