Molecule
ID:54653
General Information
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c13-8-11-7-10(9-15)1-2-12(11)14-3-5-16-6-4-14/h1-2,7,9H,3-6H2
InChIKey
JVUYOFXNCCQJIU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C=O)ccc1N1CCOCC1
Isomeric Smiles
c1(c(N2CCOCC2)ccc(c1)C=O)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4313878
LogD (pH = 7.4)
1.4313878
Log P
1.4313878
Molar Refractivity
61.8667
Polarizability
22.53043
Polar Surface Area
53.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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