Molecule

ID:115038

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂
Molecular Mass
244.28904
Exact Mass
244.12117776
Charge
0
InChI
InChI=1S/C14H16N2O2/c1-8-5-6-12(7-9(8)2)16-11(4)13(14(17)18)10(3)15-16/h5-7H,1-4H3,(H,17,18)
InChIKey
MEBWTFWJIFVGIW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ccc1C)n1nc(c(c1C)C(=O)O)C
Isomeric Smiles
n1(nc(c(c1C)C(=O)O)C)c1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
3.220461
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6309606
LogD (pH = 7.4)
-0.39752996
Log P
2.6547418
Molar Refractivity
71.4995
Polarizability
26.785551
Polar Surface Area
55.12
Rotatable Bonds
2
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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