Molecule

ID:39649

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₄S
Molecular Mass
305.77774
Exact Mass
305.04885668
Charge
0
InChI
InChI=1S/C12H16ClNO4S/c1-8(2)7-10(12(15)16)14-19(17,18)11-6-4-3-5-9(11)13/h3-6,8,10,14H,7H2,1-2H3,(H,15,16)
InChIKey
ABPDKVAZYITZMY-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)O)NS(=O)(=O)c1ccccc1Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(Cl)cccc1)NC(C(=O)O)CC(C)C
Calculated Properties
JChem
Acid pKa
3.1882899
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.41946983
LogD (pH = 7.4)
-0.7475826
Log P
2.707855
Molar Refractivity
72.1695
Polarizability
29.17067
Polar Surface Area
83.47
Rotatable Bonds
5
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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