Molecule

ID:43055

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₄S
Molecular Mass
347.42864
Exact Mass
347.11912916
Charge
0
InChI
InChI=1S/C18H21NO4S/c1-14(2)17(24(21,22)16-11-7-4-8-12-16)19-18(20)23-13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H,19,20)
InChIKey
CYYGRFHGTQAQJW-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(S(=O)(=O)c1ccccc1)C(C)C)OCc1ccccc1
Isomeric Smiles
S(=O)(=O)(C(NC(=O)OCc1ccccc1)C(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.723123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8626854
LogD (pH = 7.4)
3.8626835
Log P
3.8626854
Molar Refractivity
92.0728
Polarizability
37.008217
Polar Surface Area
72.47
Rotatable Bonds
7
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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