Molecule

ID:64252

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄S
Molecular Mass
282.31556
Exact Mass
282.06742794
Charge
0
InChI
InChI=1S/C12H14N2O4S/c1-13-19(16,17)7-8-3-4-11-9(5-8)10(6-14-11)12(15)18-2/h3-6,13-14H,7H2,1-2H3
InChIKey
JRJRWJDETARUGU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c[nH]c2c1cc(cc2)CS(=O)(=O)NC
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)CS(=O)(=O)NC)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.172075
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.667327
LogD (pH = 7.4)
0.66726226
Log P
0.6673278
Molar Refractivity
70.8118
Polarizability
28.966887
Polar Surface Area
88.26
Rotatable Bonds
4
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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