Molecule

ID:26865

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₅S
Molecular Mass
333.78784
Exact Mass
333.0437713
Charge
0
InChI
InChI=1S/C13H16ClNO5S/c1-4-19-12(17)9-7(3)10(13(18)20-5-2)21-11(9)15-8(16)6-14/h4-6H2,1-3H3,(H,15,16)
InChIKey
AOFYGAIXNQKIHT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c(c1C)C(=O)OCC)NC(=O)CCl
Isomeric Smiles
c1(c(c(c(s1)C(=O)OCC)C)C(=O)OCC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
9.702613
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7111428
LogD (pH = 7.4)
3.7091181
Log P
3.7111685
Molar Refractivity
80.313
Polarizability
30.25049
Polar Surface Area
81.7
Rotatable Bonds
8
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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