Molecule
ID:122416
General Information
Molecular Formula
C₁₁H₁₄ClNO₄S
Molecular Mass
291.75116
Exact Mass
291.03320661
Charge
0
InChI
InChI=1S/C11H14ClNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)/t10-/m0/s1
InChIKey
VZOJAOITKGOGKF-JTQLQIEISA-N
Canonic Smiles
CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)Cl)C
Isomeric Smiles
S(=O)(=O)(N[C@H](C(=O)O)C(C)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.0616617
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.06485212
LogD (pH = 7.4)
-1.127843
Log P
2.3412402
Molar Refractivity
67.4915
Polarizability
27.326435
Polar Surface Area
83.47
Rotatable Bonds
4
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
No Data Available
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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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