Molecule

ID:122205

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₆S
Molecular Mass
314.31436
Exact Mass
314.05725718
Charge
0
InChI
InChI=1S/C12H14N2O6S/c15-12(16)9-3-2-6-13(8-9)21(19,20)11-5-1-4-10(7-11)14(17)18/h1,4-5,7,9H,2-3,6,8H2,(H,15,16)
InChIKey
AVATZSJXFSPYLU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(N1CC(C(=O)O)CCC1)c1cc([N+](=O)[O-])ccc1
Calculated Properties
JChem
Acid pKa
2.9420643
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.3194458
LogD (pH = 7.4)
-2.285447
Log P
1.195631
Molar Refractivity
73.5619
Polarizability
28.514988
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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