Molecule

ID:83732

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₆S
Molecular Mass
338.33576
Exact Mass
338.05725718
Charge
0
InChI
InChI=1S/C14H14N2O6S/c17-16(18)14-3-1-12(2-4-14)11-13-5-7-15(8-6-13)9-10-22-23(19,20)21/h1-8H,9-11H2
InChIKey
MLKVZOIIUYVOHC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)Cc1cc[n+](cc1)CCOS(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)([O-])OCC[n+]1ccc(cc1)Cc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.40131
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-2.9675317
LogD (pH = 7.4)
-2.9675317
Log P
-1.791133
Molar Refractivity
82.2808
Polarizability
31.89593
Polar Surface Area
116.13
Rotatable Bonds
7
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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