Molecule

ID:89229

General Information
Structure
Molecular Formula
C₅H₅ClN₂O₃S
Molecular Mass
208.6228
Exact Mass
207.97094071
Charge
0
InChI
InChI=1S/C5H5ClN2O3S/c6-4-1-3(12(9,10)11)2-8-5(4)7/h1-2H,(H2,7,8)(H,9,10,11)
InChIKey
UGHIHWMRMNWPOR-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(cc1Cl)S(=O)(=O)O
Isomeric Smiles
n1c(c(cc(c1)S(=O)(=O)O)Cl)N
Calculated Properties
JChem
Acid pKa
-4.7514024
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0747757
LogD (pH = 7.4)
-2.070399
Log P
-2.36062
Molar Refractivity
44.3423
Polarizability
17.298195
Polar Surface Area
93.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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