Molecule
ID:123992
General Information
Molecular Formula
C₇H₆ClNO₃S
Molecular Mass
219.64544
Exact Mass
218.97569174
Charge
0
InChI
InChI=1S/C7H6ClNO3S/c8-7(10)5-2-1-3-6(4-5)13(9,11)12/h1-4H,(H2,9,11,12)
InChIKey
CLICAYDHIJRPTL-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cccc(c1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1cc(C(=O)Cl)ccc1)N
Calculated Properties
JChem
Acid pKa
9.901455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.77017385
LogD (pH = 7.4)
0.7689786
Log P
0.77018917
Molar Refractivity
49.3306
Polarizability
19.493261
Polar Surface Area
77.23
Rotatable Bonds
2
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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