Molecule

ID:82444

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₄S₂
Molecular Mass
263.33382
Exact Mass
263.0285999
Charge
0
InChI
InChI=1S/C9H13NO4S2/c1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3/h4-5H,10H2,1-3H3
InChIKey
LSLWECVRXQXIRH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1scc(c1N)S(=O)(=O)C(C)C
Isomeric Smiles
S(=O)(=O)(c1csc(c1N)C(=O)OC)C(C)C
Calculated Properties
JChem
Acid pKa
18.6741
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6287482
LogD (pH = 7.4)
1.6287482
Log P
1.6287482
Molar Refractivity
62.6786
Polarizability
24.3831
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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