Molecule

ID:14997

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₂S
Molecular Mass
221.70438
Exact Mass
221.02772731
Charge
0
InChI
InChI=1S/C8H11NO2S.ClH/c1-12(10,11)8-4-2-3-7(5-8)6-9;/h2-5H,6,9H2,1H3;1H
InChIKey
IIWJGYTVYJXGTA-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)S(=O)(=O)C.Cl
Isomeric Smiles
NCc1cc(ccc1)S(=O)(=O)C.Cl
Calculated Properties
JChem
Acid pKa
19.695007
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.8957012
LogD (pH = 7.4)
-1.4400415
Log P
-0.060677204
Molar Refractivity
48.535
Polarizability
19.66998
Polar Surface Area
60.16
Rotatable Bonds
2
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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