Molecule

ID:42653

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄S
Molecular Mass
271.33268
Exact Mass
271.08782903
Charge
0
InChI
InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(6-10(14)15)8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
ASXVJQPFJWSOQX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cscc1)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(NC(c1cscc1)CC(=O)O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.7941046
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3630381
LogD (pH = 7.4)
-0.41172978
Log P
2.1463168
Molar Refractivity
66.9644
Polarizability
26.226498
Polar Surface Area
75.63
Rotatable Bonds
6
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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