Molecule

ID:41430

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₆S
Molecular Mass
314.31436
Exact Mass
314.05725718
Charge
0
InChI
InChI=1S/C12H14N2O6S/c15-12(16)9-5-7-13(8-6-9)21(19,20)11-3-1-10(2-4-11)14(17)18/h1-4,9H,5-8H2,(H,15,16)
InChIKey
XNSKDSWGZNOIHJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.1473083
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.2869056
LogD (pH = 7.4)
-2.4145365
Log P
1.0397235
Molar Refractivity
73.7159
Polarizability
28.515324
Polar Surface Area
120.5
Rotatable Bonds
3
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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