Molecule

ID:116611

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₅S
Molecular Mass
317.74538
Exact Mass
317.01247117
Charge
0
InChI
InChI=1S/C12H12ClNO5S/c1-19-9-4-2-8(3-5-9)12(16)14-7-20(17,18)6-10(14)11(13)15/h2-5,10H,6-7H2,1H3
InChIKey
NIUBZHWJHZOVEJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)N1CS(=O)(=O)CC1C(=O)Cl
Isomeric Smiles
N1(C(CS(=O)(=O)C1)C(=O)Cl)C(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
17.736172
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.046115983
LogD (pH = 7.4)
-0.04611596
Log P
-0.04611596
Molar Refractivity
71.9271
Polarizability
28.634499
Polar Surface Area
80.75
Rotatable Bonds
3
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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