Molecule

ID:11285

General Information
Structure
Molecular Formula
C₁₆H₁₆N₂O₂
Molecular Mass
268.31044
Exact Mass
268.12117776
Charge
0
InChI
InChI=1S/C16H16N2O2/c1-11-4-5-12-8-13(16(19)18-15(12)7-11)9-17-10-14-3-2-6-20-14/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKey
MYBBCQNWHAQBTO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(=O)c(c2)CNCc1ccco1
Isomeric Smiles
[nH]1c(=O)c(cc2c1cc(cc2)C)CNCc1ccco1
Calculated Properties
JChem
Acid pKa
13.561254
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.64745504
LogD (pH = 7.4)
2.1266947
Log P
2.3357613
Molar Refractivity
79.8878
Polarizability
29.57844
Polar Surface Area
54.27
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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