Molecule

ID:51242

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₆
Molecular Mass
306.27076
Exact Mass
306.08518618
Charge
0
InChI
InChI=1S/C14H14N2O6/c1-22-14(19)10-5-8(16(20)21)2-3-11(10)15-6-7-4-9(7)12(15)13(17)18/h2-3,5,7,9,12H,4,6H2,1H3,(H,17,18)
InChIKey
NPNZWNCDQBAUAE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1N1CC2C(C1C(=O)O)C2)[N+](=O)[O-]
Isomeric Smiles
N1(C(C2C(C2)C1)C(=O)O)c1c(cc([N+](=O)[O-])cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
3.0310273
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.4920779
LogD (pH = 7.4)
-1.5286522
Log P
1.942139
Molar Refractivity
75.7475
Polarizability
28.048803
Polar Surface Area
112.66
Rotatable Bonds
5
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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