Molecule

ID:70177

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₆
Molecular Mass
239.18156
Exact Mass
239.04298701
Charge
0
InChI
InChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13)
InChIKey
RIGFMUNSTCPGNP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(=O)OCc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(CC(=O)OCc1ccc(cc1)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
3.151757
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8432427
LogD (pH = 7.4)
-1.9743156
Log P
1.4792341
Molar Refractivity
54.69
Polarizability
21.042318
Polar Surface Area
106.74
Rotatable Bonds
6
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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