Molecule

ID:75802

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃S
Molecular Mass
217.71898
Exact Mass
217.04404608
Charge
0
InChI
InChI=1S/C8H12ClN3S/c1-5(2)10-7-4-6(9)11-8(12-7)13-3/h4-5H,1-3H3,(H,10,11,12)
InChIKey
UFIHRHMWSNBGPR-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(NC(C)C)cc(n1)Cl
Isomeric Smiles
n1c(nc(cc1Cl)NC(C)C)SC
Calculated Properties
JChem
Acid pKa
19.350786
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.01854
LogD (pH = 7.4)
3.0215406
Log P
3.021579
Molar Refractivity
60.968
Polarizability
22.073473
Polar Surface Area
37.81
Rotatable Bonds
3
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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