Molecule

ID:113185

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₆S
Molecular Mass
314.31436
Exact Mass
314.05725718
Charge
0
InChI
InChI=1S/C12H14N2O6S/c15-12(16)9-4-3-7-13(8-9)21(19,20)11-6-2-1-5-10(11)14(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)
InChIKey
MJEHEGPWQFISSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1c([N+](=O)[O-])cccc1)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
2.9781404
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.286826
LogD (pH = 7.4)
-2.2814987
Log P
1.195631
Molar Refractivity
73.5619
Polarizability
28.519522
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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