Molecule

ID:22601

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₂
Molecular Mass
270.32632
Exact Mass
270.13682783
Charge
0
InChI
InChI=1S/C16H18N2O2/c1-11-6-12(2)8-15(7-11)20-10-16(19)18-14-5-3-4-13(17)9-14/h3-9H,10,17H2,1-2H3,(H,18,19)
InChIKey
XYQZLFYATJHQFB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)N)COc1cc(C)cc(c1)C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)COc1cc(cc(c1)C)C
Calculated Properties
JChem
Acid pKa
12.554881
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9161153
LogD (pH = 7.4)
2.9256506
Log P
2.9257765
Molar Refractivity
81.6659
Polarizability
30.147854
Polar Surface Area
64.35
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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