Molecule

ID:34252

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₄S₂
Molecular Mass
263.33382
Exact Mass
263.0285999
Charge
0
InChI
InChI=1S/C9H13NO4S2/c11-7-8-9(1-6-15-8)16(12,13)10-2-4-14-5-3-10/h1,6,11H,2-5,7H2
InChIKey
YCAIJHOCCAWPKD-UHFFFAOYSA-N
Canonic Smiles
OCc1sccc1S(=O)(=O)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(c1c(scc1)CO)N1CCOCC1
Calculated Properties
JChem
Acid pKa
13.572388
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.046340134
LogD (pH = 7.4)
-0.04634042
Log P
-0.04634013
Molar Refractivity
60.7896
Polarizability
24.233442
Polar Surface Area
66.84
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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