Molecule
ID:113830
General Information
Molecular Formula
C₇H₄Cl₂N₂S
Molecular Mass
219.09106
Exact Mass
217.9472245
Charge
0
InChI
InChI=1S/C7H4Cl2N2S/c8-3-1-2-4(9)6-5(3)11-7(10)12-6/h1-2H,(H2,10,11)
InChIKey
SVUNGWGACJPVHB-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)c(Cl)ccc2Cl
Isomeric Smiles
c12c(sc(n1)N)c(ccc2Cl)Cl
Calculated Properties
JChem
Acid pKa
16.443203
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1726105
LogD (pH = 7.4)
3.176831
Log P
3.1768851
Molar Refractivity
50.912
Polarizability
20.577532
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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