Molecule

ID:114151

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-16-9-7-13(12-10(9)11(14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
InChIKey
PIHGVXDRIJINMH-UHFFFAOYSA-N
Canonic Smiles
COc1cn(nc1C(=O)O)c1ccccc1
Isomeric Smiles
n1c(c(cn1c1ccccc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.815252
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.25735173
LogD (pH = 7.4)
-1.3104897
Log P
1.9448262
Molar Refractivity
57.7671
Polarizability
22.27774
Polar Surface Area
64.35
Rotatable Bonds
3
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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