Molecule

ID:18625

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₄S
Molecular Mass
272.32074
Exact Mass
272.083078
Charge
0
InChI
InChI=1S/C11H16N2O4S/c1-16-11-8-9(2-3-10(11)12)18(14,15)13-4-6-17-7-5-13/h2-3,8H,4-7,12H2,1H3
InChIKey
KZIPUYQHEQYYPR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1N)S(=O)(=O)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)c1cc(c(cc1)N)OC
Calculated Properties
JChem
Acid pKa
19.329372
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.17884536
LogD (pH = 7.4)
-0.1784737
Log P
-0.17846896
Molar Refractivity
68.2474
Polarizability
26.66943
Polar Surface Area
81.86
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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