Molecule

ID:31834

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃OS
Molecular Mass
231.7025
Exact Mass
231.02331064
Charge
0
InChI
InChI=1S/C8H9N3OS.ClH/c1-9-4-6-10-5-2-3-13-7(5)8(12)11-6;/h2-3,9H,4H2,1H3,(H,10,11,12);1H
InChIKey
SEVCRTKXDVMDSU-UHFFFAOYSA-N
Canonic Smiles
CNCc1nc2ccsc2c(=O)[nH]1.Cl
Isomeric Smiles
c12c(=O)[nH]c(nc1ccs2)CNC.Cl
Calculated Properties
JChem
Acid pKa
9.102243
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9710145
LogD (pH = 7.4)
-0.32355636
Log P
-0.077527
Molar Refractivity
52.4141
Polarizability
18.916271
Polar Surface Area
53.49
Rotatable Bonds
2
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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