Molecule

ID:41486

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₆S
Molecular Mass
219.172
Exact Mass
218.98375789
Charge
0
InChI
InChI=1S/C6H5NO6S/c8-5-4(6(9)10)1-3(2-7-5)14(11,12)13/h1-2H,(H,7,8)(H,9,10)(H,11,12,13)
InChIKey
ZUWITCSMJULFEU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cnc1O)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1cc(c(nc1)O)C(=O)O)O
Calculated Properties
JChem
Acid pKa
-4.7069173
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-3.8900535
LogD (pH = 7.4)
-5.2337403
Log P
-1.8370275
Molar Refractivity
44.0742
Polarizability
17.350826
Polar Surface Area
124.79
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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