Molecule

ID:63180

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12-13/h3-7,12H,1-2H3
InChIKey
FRECUEFPAZJZBC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)n1[nH]ccc1=O
Isomeric Smiles
Cc1ccc(n2c(=O)cc[nH]2)c(C)c1
Calculated Properties
JChem
Acid pKa
8.589763
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1013157
LogD (pH = 7.4)
2.0761309
Log P
2.1016479
Molar Refractivity
66.3983
Polarizability
20.738113
Polar Surface Area
32.34
Rotatable Bonds
1
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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