Molecule

ID:72290

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-16-10-5-3-2-4-8(10)13-11(15)9-6-7-12-14-9/h2-7H,1H3,(H,12,14)(H,13,15)
InChIKey
BKMBTJGJVAOPOF-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)c1cc[nH]n1
Isomeric Smiles
[nH]1nc(cc1)C(=O)Nc1ccccc1OC
Calculated Properties
JChem
Acid pKa
10.022933
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5974802
LogD (pH = 7.4)
1.5965021
Log P
1.5974936
Molar Refractivity
61.3701
Polarizability
22.291414
Polar Surface Area
67.01
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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