Molecule
ID:37413
General Information
Molecular Formula
C₈H₄ClNOS₃
Molecular Mass
261.77146
Exact Mass
260.91435443
Charge
0
InChI
InChI=1S/C8H4ClNOS3/c9-6-2-1-4(13-6)3-5-7(11)10-8(12)14-5/h1-3H,(H,10,11,12)/b5-3+
InChIKey
CSUVQSLUHHQEMY-HWKANZROSA-N
Canonic Smiles
SC1=NC(=O)/C(=C\c2ccc(s2)Cl)/S1
Isomeric Smiles
C\1(=C/c2sc(cc2)Cl)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.508794
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1468298
LogD (pH = 7.4)
2.336721
Log P
3.413896
Molar Refractivity
63.5243
Polarizability
24.437967
Polar Surface Area
29.43
Rotatable Bonds
1
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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