Molecule

ID:12458

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₄S
Molecular Mass
219.25812
Exact Mass
219.0565289
Charge
0
InChI
InChI=1S/C8H13NO4S/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7/h3,5,7,9H,1-2,4,6H2,(H,10,11)
InChIKey
FGJKBVXNKIALCW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNC1C=CS(=O)(=O)C1
Isomeric Smiles
C1=CS(=O)(=O)CC1NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5920691
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.5657744
LogD (pH = 7.4)
-3.628366
Log P
-3.564772
Molar Refractivity
50.6935
Polarizability
20.815025
Polar Surface Area
83.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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