Molecule

ID:82409

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄S₂
Molecular Mass
297.35004
Exact Mass
297.01294984
Charge
0
InChI
InChI=1S/C12H11NO4S2/c1-17-12(14)11-10(13)9(7-18-11)19(15,16)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKey
RMDFXHNYCGZJPT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1scc(c1N)S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1csc(c1N)C(=O)OC)c1ccccc1
Calculated Properties
JChem
Acid pKa
18.567095
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6655128
LogD (pH = 7.4)
2.6655128
Log P
2.6655128
Molar Refractivity
73.2058
Polarizability
28.697086
Polar Surface Area
86.46
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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