Molecule

ID:42576

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂S₂
Molecular Mass
216.711
Exact Mass
215.95826785
Charge
0
InChI
InChI=1S/C7H5ClN2S2/c8-4-1-2-11-6(4)5-3-12-7(9)10-5/h1-3H,(H2,9,10)
InChIKey
VAVIUANRMVONSA-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1sccc1Cl
Isomeric Smiles
c1(nc(sc1)N)c1c(ccs1)Cl
Calculated Properties
JChem
Acid pKa
16.533953
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8946364
LogD (pH = 7.4)
2.9015422
Log P
2.901631
Molar Refractivity
51.899
Polarizability
20.780764
Polar Surface Area
38.91
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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