Molecule

ID:115420

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₆S
Molecular Mass
259.23586
Exact Mass
259.01505801
Charge
0
InChI
InChI=1S/C9H9NO6S/c11-8(7-2-1-3-16-7)10-5-17(14,15)4-6(10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
InChIKey
LVPPZINTABBQKW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CS(=O)(=O)CN1C(=O)c1ccco1
Isomeric Smiles
N1(C(CS(=O)(=O)C1)C(=O)O)C(=O)c1occc1
Calculated Properties
JChem
Acid pKa
3.1023211
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.7300074
LogD (pH = 7.4)
-4.8226366
Log P
-1.3615277
Molar Refractivity
53.9963
Polarizability
21.713243
Polar Surface Area
104.89
Rotatable Bonds
2
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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