Molecule

ID:92201

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₃S
Molecular Mass
231.65614
Exact Mass
230.97569174
Charge
0
InChI
InChI=1S/C8H6ClNO3S/c9-14(12,13)6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
InChIKey
FYBNVKMJOOYPGI-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)cc(cc2)S(=O)(=O)Cl
Isomeric Smiles
N1C(=O)Cc2c1ccc(c2)S(=O)(=O)Cl
Calculated Properties
JChem
Acid pKa
12.384183
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0183531
LogD (pH = 7.4)
1.0183488
Log P
1.0183532
Molar Refractivity
53.7791
Polarizability
20.63826
Polar Surface Area
63.24
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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