Molecule

ID:16612

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-7-12-9-5-3-2-4-8(9)11(16)13(7)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKey
NIRPYXSTQBPOLJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(C)nc2c(c1=O)cccc2
Isomeric Smiles
c12c(nc(n(c1=O)CC(=O)O)C)cccc2
Calculated Properties
JChem
Acid pKa
3.501369
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6995257
LogD (pH = 7.4)
-2.9488254
Log P
0.0078056133
Molar Refractivity
58.3712
Polarizability
21.08054
Polar Surface Area
69.97
Rotatable Bonds
2
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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