Molecule

ID:115743

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₄S
Molecular Mass
332.37424
Exact Mass
332.083078
Charge
0
InChI
InChI=1S/C16H16N2O4S/c1-21-12-7-11(8-13(9-12)22-2)10-23(19,20)16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
VIEWPNZEINLZEZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)cc(c1)CS(=O)(=O)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(S(=O)(=O)Cc2cc(cc(c2)OC)OC)nc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
6.330136
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.29329
LogD (pH = 7.4)
1.6272793
Log P
2.3453825
Molar Refractivity
85.9014
Polarizability
35.2732
Polar Surface Area
81.28
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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