Molecule

ID:30192

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₃
Molecular Mass
284.30984
Exact Mass
284.11609238
Charge
0
InChI
InChI=1S/C16H16N2O3/c1-20-13-4-5-15-11(8-13)7-12(16(19)18-15)9-17-10-14-3-2-6-21-14/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKey
CNPSNHCORPKSGI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1ccco1
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CNCc1occc1
Calculated Properties
JChem
Acid pKa
14.074687
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.002355914
LogD (pH = 7.4)
1.4639982
Log P
1.6646688
Molar Refractivity
81.3098
Polarizability
30.334564
Polar Surface Area
63.5
Rotatable Bonds
5
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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