Molecule

ID:91076

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₈N₂O₄S
Molecular Mass
272.40532
Exact Mass
272.17697839
Charge
0
InChI
InChI=1S/2C5H13N.H2O4S/c2*1-5(2,3)4-6;1-5(2,3)4/h2*4,6H2,1-3H3;(H2,1,2,3,4)
InChIKey
OWMCBELCZNYNGJ-UHFFFAOYSA-N
Canonic Smiles
[O-]S(=O)(=O)[O-].[NH3+]CC(C)(C)C.[NH3+]CC(C)(C)C
Isomeric Smiles
[NH3+]CC(C)(C)C.S(=O)(=O)([O-])[O-].[NH3+]CC(C)(C)C
Calculated Properties
JChem
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
-2.0191915
LogD (pH = 7.4)
-1.4154073
Log P
0.9968452
Molar Refractivity
39.3539
Polarizability
11.4186945
Polar Surface Area
27.64
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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