Molecule

ID:5952

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₄S₂
Molecular Mass
290.35916
Exact Mass
290.03949894
Charge
0
InChI
InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
InChIKey
HMHVCUVYZFYAJI-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)CCCCN1c1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
O=S1(=O)CCCCN1c1ccc(cc1)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.5486555
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.26592493
LogD (pH = 7.4)
-0.2661946
Log P
-0.26592147
Molar Refractivity
67.4606
Polarizability
27.654217
Polar Surface Area
97.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.37
LOG S
-2.17
Solubility (Water)
1.96e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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