Molecule

ID:71784

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₆
Molecular Mass
263.20296
Exact Mass
263.04298701
Charge
0
InChI
InChI=1S/C12H9NO6/c14-12(15)11-6-5-8(19-11)7-18-10-4-2-1-3-9(10)13(16)17/h1-6H,7H2,(H,14,15)
InChIKey
YHAVDXJFCAOEPJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1OCc1ccc(o1)C(=O)O
Isomeric Smiles
o1c(ccc1C(=O)O)COc1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.112363
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.24129862
LogD (pH = 7.4)
-1.3417692
Log P
2.1178625
Molar Refractivity
63.9831
Polarizability
23.678038
Polar Surface Area
105.49
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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