Molecule

ID:39632

General Information
Structure
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)9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)
InChIKey
WOXSVTDTUYOOQZ-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)NS(=O)(=O)c1ccccc1Cl)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)C(C)C)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.072044
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.055349927
LogD (pH = 7.4)
-1.1321237
Log P
2.3412402
Molar Refractivity
67.4915
Polarizability
27.347742
Polar Surface Area
83.47
Rotatable Bonds
4
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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