Molecule

ID:75805

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃S
Molecular Mass
217.71898
Exact Mass
217.04404608
Charge
0
InChI
InChI=1S/C8H12ClN3S/c1-3-4-10-7-5-6(9)11-8(12-7)13-2/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKey
HAKZYDKVDFZKHU-UHFFFAOYSA-N
Canonic Smiles
CCCNc1cc(Cl)nc(n1)SC
Isomeric Smiles
n1c(nc(cc1Cl)NCCC)SC
Calculated Properties
JChem
Acid pKa
19.894909
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1242955
LogD (pH = 7.4)
3.1274858
Log P
3.1275265
Molar Refractivity
61.0732
Polarizability
22.073532
Polar Surface Area
37.81
Rotatable Bonds
4
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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