Molecule

ID:76700

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃S₂
Molecular Mass
271.7895
Exact Mass
271.00046702
Charge
0
InChI
InChI=1S/C10H10ClN3S2/c1-6(7-4-2-3-5-8(7)11)15-10-14-13-9(12)16-10/h2-6H,1H3,(H2,12,13)
InChIKey
SHPPWRBIXFGFBY-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)SC(c1ccccc1Cl)C
Isomeric Smiles
n1c(sc(n1)SC(c1ccccc1Cl)C)N
Calculated Properties
JChem
Acid pKa
14.457365
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4536183
LogD (pH = 7.4)
3.45362
Log P
3.45362
Molar Refractivity
71.7297
Polarizability
26.637003
Polar Surface Area
51.8
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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