Molecule

ID:55968

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₅S
Molecular Mass
271.28962
Exact Mass
271.05144352
Charge
0
InChI
InChI=1S/C11H13NO5S/c13-11(14)7-17-9-3-5-10(6-4-9)18(15,16)12-8-1-2-8/h3-6,8,12H,1-2,7H2,(H,13,14)
InChIKey
ANJAIEMDWDLAPX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)S(=O)(=O)NC1CC1
Isomeric Smiles
S(=O)(=O)(NC1CC1)c1ccc(OCC(=O)O)cc1
Calculated Properties
JChem
Acid pKa
2.5992072
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2207975
LogD (pH = 7.4)
-2.9183457
Log P
0.5888292
Molar Refractivity
62.8716
Polarizability
25.402826
Polar Surface Area
92.7
Rotatable Bonds
5
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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