Molecule
ID:74113
General Information
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c16-11-8-4-7-10-12(11)14-13(15(10)17)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2
InChIKey
FEWDXGMBVQULLN-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1nc(n2O)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)n(c2c1C(=O)CCC2)O
Calculated Properties
JChem
Acid pKa
9.582831
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.664359
LogD (pH = 7.4)
1.6619722
Log P
1.6650639
Molar Refractivity
75.2179
Polarizability
24.712067
Polar Surface Area
55.12
Rotatable Bonds
1
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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