Molecule

ID:85169

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)7-4-2-3-5-8(7)12(16)17/h2-5H,6H2,1H3
InChIKey
JTDMQZOIDZHUJC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccccc1C(=O)CC(=O)C(=O)OC)[O-]
Calculated Properties
JChem
Acid pKa
5.1529355
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.5238382
LogD (pH = 7.4)
-0.17045504
Log P
2.031553
Molar Refractivity
60.2447
Polarizability
22.477009
Polar Surface Area
106.26
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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