Molecule

ID:31462

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₅S
Molecular Mass
269.27374
Exact Mass
269.03579346
Charge
0
InChI
InChI=1S/C11H11NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKey
KNAWULHKVRITGT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1C(=O)c2c(S1(=O)=O)cccc2
Isomeric Smiles
S1(=O)(=O)N(C(=O)c2c1cccc2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1846645
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6155385
LogD (pH = 7.4)
-2.7719548
Log P
0.6761468
Molar Refractivity
62.83
Polarizability
24.613743
Polar Surface Area
91.75
Rotatable Bonds
4
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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