Molecule

ID:68454

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₆S
Molecular Mass
280.29814
Exact Mass
280.07290724
Charge
0
InChI
InChI=1S/C9H14N2O2.H2O4S/c1-13-9-3-2-7(6-8(9)10)11-4-5-12;1-5(2,3)4/h2-3,6,11-12H,4-5,10H2,1H3;(H2,1,2,3,4)
InChIKey
GWHLYFOWAINYAH-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.OCCNc1ccc(c(c1)N)OC
Isomeric Smiles
Nc1c(ccc(c1)NCCO)OC.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
15.588411
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.55643576
LogD (pH = 7.4)
-0.23669563
Log P
-0.2306753
Molar Refractivity
53.7077
Polarizability
19.435335
Polar Surface Area
67.51
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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