Molecule

ID:113186

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₆S
Molecular Mass
314.31436
Exact Mass
314.05725718
Charge
0
InChI
InChI=1S/C12H14N2O6S/c15-12(16)10-6-3-4-8-13(10)21(19,20)11-7-2-1-5-9(11)14(17)18/h1-2,5,7,10H,3-4,6,8H2,(H,15,16)
InChIKey
HBPKKCWUSYDGFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCCC1)c1c([N+](=O)[O-])cccc1
Calculated Properties
JChem
Acid pKa
2.5531938
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.3395185
LogD (pH = 7.4)
-2.0021288
Log P
1.5069187
Molar Refractivity
73.3059
Polarizability
28.51943
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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