Molecule

ID:24969

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄S
Molecular Mass
284.33144
Exact Mass
284.083078
Charge
0
InChI
InChI=1S/C12H16N2O4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8,13H2,(H,15,16)
InChIKey
VAHLHCTVDYONGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
3.648736
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6247162
LogD (pH = 7.4)
-3.0720658
Log P
0.06773213
Molar Refractivity
71.0916
Polarizability
27.66247
Polar Surface Area
100.7
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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