Molecule

ID:82485

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₄S₂
Molecular Mass
278.34846
Exact Mass
278.03949894
Charge
0
InChI
InChI=1S/C9H14N2O4S2/c1-5(2)17(13,14)6-4-16-8(7(6)11-10)9(12)15-3/h4-5,11H,10H2,1-3H3
InChIKey
IRBOXQLZUVJTTF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1scc(c1NN)S(=O)(=O)C(C)C
Isomeric Smiles
S(=O)(=O)(c1csc(c1NN)C(=O)OC)C(C)C
Calculated Properties
JChem
Acid pKa
16.720798
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8444287
LogD (pH = 7.4)
1.8485616
Log P
1.8493167
Molar Refractivity
67.6849
Polarizability
25.816916
Polar Surface Area
98.49
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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