Molecule

ID:11362

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c19-11-12-9-18(15-6-2-1-5-14(12)15)10-16(20)17-8-13-4-3-7-21-13/h1-2,5-6,9,11,13H,3-4,7-8,10H2,(H,17,20)
InChIKey
MENDVZRTWVWJCK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)CC(=O)NCC1CCCO1
Isomeric Smiles
c1ccc2c(c1)c(cn2CC(=O)NCC1OCCC1)C=O
Calculated Properties
JChem
Acid pKa
15.297957
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.321492
LogD (pH = 7.4)
1.321492
Log P
1.321492
Molar Refractivity
79.6834
Polarizability
31.490705
Polar Surface Area
60.33
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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