Molecule
ID:122405
General Information
Molecular Formula
C₁₂H₁₇NO₄S
Molecular Mass
271.33268
Exact Mass
271.08782903
Charge
0
InChI
InChI=1S/C12H17NO4S/c1-3-9(2)11(12(14)15)13-18(16,17)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3,(H,14,15)/t9?,11-/m0/s1
InChIKey
WWGFHIUBQGZSMR-UMJHXOGRSA-N
Canonic Smiles
CCC([C@@H](C(=O)O)NS(=O)(=O)c1ccccc1)C
Isomeric Smiles
S(=O)(=O)(N[C@H](C(=O)O)C(CC)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.3047671
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.0034259255
LogD (pH = 7.4)
-1.2439632
Log P
2.1817641
Molar Refractivity
67.2877
Polarizability
27.213032
Polar Surface Area
83.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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