Molecule

ID:12477

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₄S
Molecular Mass
207.24742
Exact Mass
207.0565289
Charge
0
InChI
InChI=1S/C7H13NO4S/c1-5(7(9)10)8-6-2-3-13(11,12)4-6/h5-6,8H,2-4H2,1H3,(H,9,10)
InChIKey
RIBCAVCPRSRWDL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC1CCS(=O)(=O)C1)C
Isomeric Smiles
C1C(CS(=O)(=O)C1)NC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
1.2391208
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.8369756
LogD (pH = 7.4)
-3.851223
Log P
-3.8368914
Molar Refractivity
45.8229
Polarizability
19.248074
Polar Surface Area
83.47
Rotatable Bonds
3
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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