Molecule

ID:34393

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-2-16-11(15)9-10(14)13-8-6-4-3-5-7(8)12-9/h3-6H,2H2,1H3,(H,13,14)
InChIKey
MIIFHRBUBUHJMC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc2ccccc2nc1O
Isomeric Smiles
c1(nc2c(nc1O)cccc2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.696482
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7861054
LogD (pH = 7.4)
2.7860842
Log P
2.7861059
Molar Refractivity
56.1467
Polarizability
22.939169
Polar Surface Area
72.31
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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