Molecule

ID:31169

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀ClN₃S
Molecular Mass
179.671
Exact Mass
179.02839602
Charge
0
InChI
InChI=1S/C5H9N3S.ClH/c1-3-4(2)9-5(7-3)8-6;/h6H2,1-2H3,(H,7,8);1H
InChIKey
FMKWFIFHNPWDLE-UHFFFAOYSA-N
Canonic Smiles
NNc1sc(c(n1)C)C.Cl
Isomeric Smiles
n1c(sc(c1C)C)NN.Cl
Calculated Properties
JChem
Acid pKa
16.523386
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3892399
LogD (pH = 7.4)
1.4464403
Log P
1.4851621
Molar Refractivity
40.0942
Polarizability
14.212559
Polar Surface Area
50.94
Rotatable Bonds
1
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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