Molecule

ID:22009

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₆S
Molecular Mass
328.34094
Exact Mass
328.07290724
Charge
0
InChI
InChI=1S/C13H16N2O6S/c1-22(20,21)12-8-9(15(18)19)5-6-10(12)14-7-3-2-4-11(14)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)
InChIKey
OHEKVEUTJSYDOI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1c1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N1CCCCC1C(=O)O)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.8713295
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.1763945
LogD (pH = 7.4)
-2.086127
Log P
1.4018881
Molar Refractivity
79.7868
Polarizability
30.335648
Polar Surface Area
120.5
Rotatable Bonds
4
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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