Molecule

ID:44571

General Information
Structure
Molecular Formula
C₈H₉NO₆S
Molecular Mass
247.22516
Exact Mass
247.01505801
Charge
0
InChI
InChI=1S/C8H9NO6S/c1-2-15-8(11)6-3-5(16(12,13)14)4-9-7(6)10/h3-4H,2H2,1H3,(H,9,10)(H,12,13,14)
InChIKey
BXIIVRFUQABYFR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(cnc1O)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1cc(c(nc1)O)C(=O)OCC)O
Calculated Properties
JChem
Acid pKa
-4.405037
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.1387423
LogD (pH = 7.4)
-1.1388296
Log P
-1.0724193
Molar Refractivity
53.5919
Polarizability
21.166086
Polar Surface Area
113.79
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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