Molecule

ID:113446

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₄S
Molecular Mass
221.274
Exact Mass
221.07217897
Charge
0
InChI
InChI=1S/C8H15NO4S/c10-8-6-14(11,12)5-7(8)9-1-3-13-4-2-9/h7-8,10H,1-6H2
InChIKey
HXFFTFHXFUEYPB-UHFFFAOYSA-N
Canonic Smiles
OC1CS(=O)(=O)CC1N1CCOCC1
Isomeric Smiles
S1(=O)(=O)CC(C(C1)O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
13.71312
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0121443
LogD (pH = 7.4)
-1.9395509
Log P
-1.938542
Molar Refractivity
50.2971
Polarizability
21.13393
Polar Surface Area
66.84
Rotatable Bonds
1
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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