Molecule

ID:101512

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₅S
Molecular Mass
271.28962
Exact Mass
271.05144352
Charge
0
InChI
InChI=1S/C11H13NO5S/c13-11(14)9-3-1-2-4-10(9)18(15,16)12-5-7-17-8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKey
YTQKWJNSSYODEV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1S(=O)(=O)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)cccc1)N1CCOCC1
Calculated Properties
Provided by Enamine
CLogP
1.20
H Donor
1
Polar Surface Area
83.91
Rotatable Bonds
2
JChem
Log P
0.47
LogD (pH = 7.4)
-3.06
LogD (pH = 5.5)
-2.66
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Polar Surface Area
83.91
Molar Refractivity
64
Polarizability
25.70
Acid pKa
2.16
Lipinski's Rule of Five
true
LOG S
-2.02
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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