Molecule

ID:114631

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c14-12(15)9-5-7-11(8-6-9)18(16,17)13-10-3-1-2-4-10/h5-8,10,13H,1-4H2,(H,14,15)
InChIKey
GSMNEBXKOSVTLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)NC1CCCC1
Isomeric Smiles
S(=O)(=O)(NC1CCCC1)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.5384595
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.13943677
LogD (pH = 7.4)
-1.5486933
Log P
1.8152374
Molar Refractivity
66.782
Polarizability
26.472519
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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