Molecule

ID:11655

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-16-12-4-3-10(9-15)7-11(12)8-14-6-2-5-13-14/h2-7,9H,8H2,1H3
InChIKey
KLYOPVOHCSPLEG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1cccn1)C=O
Isomeric Smiles
c1(Cn2nccc2)c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6802871
LogD (pH = 7.4)
1.6804085
Log P
1.68041
Molar Refractivity
72.6212
Polarizability
22.903318
Polar Surface Area
44.12
Rotatable Bonds
4
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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