Molecule

ID:16503

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₄S
Molecular Mass
233.2847
Exact Mass
233.07217897
Charge
0
InChI
InChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)
InChIKey
XKRRWBGVNOXMOZ-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)NC1C=CS(=O)(=O)C1)C
Isomeric Smiles
C1(NC(C(C)C)C(=O)O)CS(=O)(=O)C=C1
Calculated Properties
JChem
Acid pKa
1.3953034
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.630971
LogD (pH = 7.4)
-2.6754506
Log P
-2.6306193
Molar Refractivity
54.7286
Polarizability
22.637842
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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