Molecule

ID:13288

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₆S
Molecular Mass
298.2719
Exact Mass
298.02595705
Charge
0
InChI
InChI=1S/C11H10N2O6S/c14-9(15)3-4-20(18,19)6-1-2-7-8(5-6)13-11(17)10(16)12-7/h1-2,5H,3-4H2,(H,12,16)(H,13,17)(H,14,15)
InChIKey
OZVDBHVMLBWBKC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
Isomeric Smiles
c12ccc(cc1[nH]c(=O)c(=O)[nH]2)S(=O)(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1391554
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.9951482
LogD (pH = 7.4)
-4.1176543
Log P
-0.66089976
Molar Refractivity
69.6398
Polarizability
26.123262
Polar Surface Area
129.64
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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