Molecule

ID:13067

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₄S
Molecular Mass
221.274
Exact Mass
221.07217897
Charge
0
InChI
InChI=1S/C8H15NO4S/c1-2-7(8(10)11)9-6-3-4-14(12,13)5-6/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKey
SMVDAGFJQFGLJZ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)NC1CCS(=O)(=O)C1
Isomeric Smiles
C1C(CS(=O)(=O)C1)NC(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
1.3522544
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.314499
LogD (pH = 7.4)
-3.3241105
Log P
-3.314469
Molar Refractivity
50.3469
Polarizability
21.066273
Polar Surface Area
83.47
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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