Molecule

ID:117294

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅S
Molecular Mass
283.30032
Exact Mass
283.05144352
Charge
0
InChI
InChI=1S/C12H13NO5S/c14-11(15)7-3-4-8-13-12(16)9-5-1-2-6-10(9)19(13,17)18/h1-2,5-6H,3-4,7-8H2,(H,14,15)
InChIKey
GPGHRDSNAKAXQP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCN1C(=O)c2c(S1(=O)=O)cccc2
Isomeric Smiles
S1(=O)(=O)N(C(=O)c2c1cccc2)CCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1895297
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1664066
LogD (pH = 7.4)
-2.326551
Log P
1.1207155
Molar Refractivity
67.431
Polarizability
26.432442
Polar Surface Area
91.75
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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