Molecule

ID:125244

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₄S
Molecular Mass
207.24742
Exact Mass
207.0565289
Charge
0
InChI
InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
InChIKey
XHZPRMZZQOIPDS-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)NC(CS(=O)(=O)O)(C)C
Isomeric Smiles
O=C(NC(CS(=O)(=O)O)(C)C)C=C
Calculated Properties
JChem
Acid pKa
-0.9597047
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7092283
LogD (pH = 7.4)
-2.709275
Log P
-1.3867117
Molar Refractivity
47.7536
Polarizability
19.336859
Polar Surface Area
83.47
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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