Molecule

ID:79686

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₅S
Molecular Mass
218.18724
Exact Mass
217.9997423
Charge
0
InChI
InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)
InChIKey
VZLLZDZTQPBHAZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])N)O
Calculated Properties
JChem
Acid pKa
-2.8548267
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.4611876
LogD (pH = 7.4)
-1.4611881
Log P
-1.3371818
Molar Refractivity
48.7056
Polarizability
18.188421
Polar Surface Area
126.21
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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