Molecule

ID:57916

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₅S
Molecular Mass
273.3055
Exact Mass
273.06709359
Charge
0
InChI
InChI=1S/C11H15NO5S/c1-17-9-4-6-10(7-5-9)18(15,16)12-8-2-3-11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
InChIKey
LEAPXZPMNOGTPI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)NCCCC(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)OC)NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3430219
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4930186
LogD (pH = 7.4)
-2.768028
Log P
0.64893866
Molar Refractivity
65.1148
Polarizability
26.109314
Polar Surface Area
92.7
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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