Molecule

ID:124222

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇ClN₄O₂S
Molecular Mass
280.77488
Exact Mass
280.07607448
Charge
0
InChI
InChI=1S/C9H16N4O2S.ClH/c1-7-9(8(2)12-11-7)16(14,15)13-5-3-10-4-6-13;/h10H,3-6H2,1-2H3,(H,11,12);1H
InChIKey
BFSFOABWLLZBAU-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1S(=O)(=O)N1CCNCC1)C.Cl
Isomeric Smiles
S(=O)(=O)(c1c([nH]nc1C)C)N1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
10.988229
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5360355
LogD (pH = 7.4)
-1.0768874
Log P
-0.87418413
Molar Refractivity
62.1933
Polarizability
24.176949
Polar Surface Area
78.09
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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