Molecule

ID:22014

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-18(16,17)10-6-4-9(5-7-10)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKey
WQTJPSIFDVJXGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
c1c(ccc(c1)N1C(CCC1)C(=O)O)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.4210076
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0501403
LogD (pH = 7.4)
-2.3801749
Log P
1.0173353
Molar Refractivity
67.8611
Polarizability
26.50252
Polar Surface Area
74.68
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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