Molecule

ID:82016

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O₆S
Molecular Mass
348.33058
Exact Mass
348.04160711
Charge
0
InChI
InChI=1S/C15H12N2O6S/c18-15(19)9-8-11-4-3-5-12(10-11)16-24(22,23)14-7-2-1-6-13(14)17(20)21/h1-10,16H,(H,18,19)
InChIKey
XLTQPQRVDRARKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cccc(c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1c(cccc1)[N+](=O)[O-])Nc1cccc(c1)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.3019338
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.34204543
LogD (pH = 7.4)
-1.5547533
Log P
2.5637357
Molar Refractivity
87.2168
Polarizability
33.03277
Polar Surface Area
129.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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