Molecule

ID:60565

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂
Molecular Mass
244.28904
Exact Mass
244.12117776
Charge
0
InChI
InChI=1S/C14H16N2O2/c1-10-3-5-11(6-4-10)14-12(7-8-13(17)18)9-16(2)15-14/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKey
HSYHZUSOUBTRRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cn(nc1c1ccc(cc1)C)C
Isomeric Smiles
n1(cc(c(n1)c1ccc(cc1)C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.416575
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9115967
LogD (pH = 7.4)
0.15318446
Log P
3.0299199
Molar Refractivity
80.6754
Polarizability
27.641981
Polar Surface Area
55.12
Rotatable Bonds
4
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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