Molecule

ID:60741

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₂
Molecular Mass
256.29974
Exact Mass
256.12117776
Charge
0
InChI
InChI=1S/C15H16N2O2/c1-9-15-13(17-16-9)7-11(8-14(15)18)10-3-5-12(19-2)6-4-10/h3-6,11H,7-8H2,1-2H3,(H,16,17)
InChIKey
VFJWWRRUHOQLFX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1CC(=O)c2c(C1)[nH]nc2C
Isomeric Smiles
c12c([nH]nc2C)CC(CC1=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
12.881952
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7431957
LogD (pH = 7.4)
1.7439138
Log P
1.7439243
Molar Refractivity
73.7439
Polarizability
27.625065
Polar Surface Area
54.98
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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