Molecule

ID:70455

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₃S
Molecular Mass
287.33362
Exact Mass
287.06161428
Charge
0
InChI
InChI=1S/C15H13NO3S/c1-19-15-11-16(14-10-6-5-9-13(14)15)20(17,18)12-7-3-2-4-8-12/h2-11H,1H3
InChIKey
VBNRTPWONAGEFI-UHFFFAOYSA-N
Canonic Smiles
COc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
Isomeric Smiles
n1(cc(c2ccccc12)OC)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8437107
LogD (pH = 7.4)
2.8437107
Log P
2.8437107
Molar Refractivity
76.628
Polarizability
31.772259
Polar Surface Area
48.3
Rotatable Bonds
2
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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