Molecule

ID:55779

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀ClN₃
Molecular Mass
147.606
Exact Mass
147.05632502
Charge
0
InChI
InChI=1S/C5H9N3.ClH/c1-4-5(2-6)8-3-7-4;/h3H,2,6H2,1H3,(H,7,8);1H
InChIKey
SCCMRVHPEOBFBD-UHFFFAOYSA-N
Canonic Smiles
Cc1nc[nH]c1CN.Cl
Isomeric Smiles
c1(c(nc[nH]1)C)CN.Cl
Calculated Properties
JChem
Acid pKa
14.065215
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-4.1967297
LogD (pH = 7.4)
-2.3926902
Log P
-0.96808445
Molar Refractivity
31.9552
Polarizability
12.270509
Polar Surface Area
54.7
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
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Molecule Details
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References
Bioactivity
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