Molecule

ID:73545

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₆
Molecular Mass
251.19226
Exact Mass
251.04298701
Charge
0
InChI
InChI=1S/C11H9NO6/c1-18-11(15)10(14)6-9(13)7-3-2-4-8(5-7)12(16)17/h2-6,13H,1H3
InChIKey
NCGPYGZQDNIHJP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)/C=C(/c1cccc(c1)[N+](=O)[O-])\O
Isomeric Smiles
[N+](=O)(c1cc(ccc1)/C(=C/C(=O)C(=O)OC)/O)[O-]
Calculated Properties
JChem
Acid pKa
6.2493205
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9199007
LogD (pH = 7.4)
0.819635
Log P
1.9909706
Molar Refractivity
62.392
Polarizability
22.831951
Polar Surface Area
109.42
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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