Molecule
ID:123798
General Information
Molecular Formula
C₆H₁₀ClN₃OS
Molecular Mass
207.6811
Exact Mass
207.02331064
Charge
0
InChI
InChI=1S/C6H9N3OS.ClH/c7-2-1-5(10)9-6-8-3-4-11-6;/h3-4H,1-2,7H2,(H,8,9,10);1H
InChIKey
XOGGRINWSOXAKZ-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)Nc1nccs1.Cl
Isomeric Smiles
c1(NC(=O)CCN)nccs1.Cl
Calculated Properties
JChem
Acid pKa
10.780128
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0670068
LogD (pH = 7.4)
-1.8438604
Log P
-0.2522561
Molar Refractivity
43.6618
Polarizability
16.425438
Polar Surface Area
68.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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