Molecule

ID:82883

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-7-11(8(2)14)13(16)10-6-4-3-5-9(10)12(7)15/h3-6H,1-2H3
InChIKey
CUJMCPPBTUATEJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1[n+]([O-])c2ccccc2[n+](c1C)[O-]
Isomeric Smiles
[n+]1(c(c([n+](c2c1cccc2)[O-])C)C(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
12.29585
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.7206329
LogD (pH = 7.4)
-0.7206221
Log P
-0.7206164
Molar Refractivity
59.6953
Polarizability
22.51074
Polar Surface Area
70.95
Rotatable Bonds
1
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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