Molecule

ID:128558

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₄O₆S
Molecular Mass
336.28012
Exact Mass
336.016455
Charge
0
InChI
InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
InChIKey
UQNAFPHGVPVTAL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2c2c1c(ccc2)S(=O)(=O)N
Isomeric Smiles
[O-][N+](=O)c1cc2c(c3cccc(c13)S(=O)(=O)N)[nH]c(=O)c(=O)[nH]2
Calculated Properties
JChem
Acid pKa
9.360603
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.16704363
LogD (pH = 7.4)
0.16278279
Log P
0.16709812
Molar Refractivity
80.868
Polarizability
30.513304
Polar Surface Area
164.18
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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