Molecule

ID:24958

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-16-10-4-2-3-9(5-10)13-7-8(6-12-13)11(14)15/h2-7H,1H3,(H,14,15)
InChIKey
LPLVTYKZVAPTED-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)n1ncc(c1)C(=O)O
Isomeric Smiles
c1(cn(nc1)c1cc(OC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.41588
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.51591927
LogD (pH = 7.4)
-1.840546
Log P
1.5589759
Molar Refractivity
58.1391
Polarizability
22.270214
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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