Molecule

ID:57743

General Information
Structure
Molecular Formula
C₁₁H₁₄N₂O₄S
Molecular Mass
270.30486
Exact Mass
270.06742794
Charge
0
InChI
InChI=1S/C11H14N2O4S/c14-6-8-17-7-5-12-11-9-3-1-2-4-10(9)18(15,16)13-11/h1-4,14H,5-8H2,(H,12,13)
InChIKey
IJXVIUIBZJOHIU-UHFFFAOYSA-N
Canonic Smiles
OCCOCCNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NCCOCCO
Calculated Properties
JChem
Acid pKa
15.121227
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.393229
LogD (pH = 7.4)
-0.39293352
Log P
-0.39292976
Molar Refractivity
66.4839
Polarizability
26.186937
Polar Surface Area
87.99
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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