Molecule
ID:121067
General Information
Molecular Formula
C₁₄H₁₆N₂O₂
Molecular Mass
244.28904
Exact Mass
244.12117776
Charge
0
InChI
InChI=1S/C14H16N2O2/c1-10(2)8-12-9-13(14(17)18)15-16(12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,18)
InChIKey
KXPRFBKERNQEQM-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1cc(nn1c1ccccc1)C(=O)O)C
Isomeric Smiles
n1c(cc(n1c1ccccc1)CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.166953
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2468845
LogD (pH = 7.4)
0.104915015
Log P
3.556169
Molar Refractivity
70.1272
Polarizability
27.026878
Polar Surface Area
55.12
Rotatable Bonds
4
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
No Data Available
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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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