Molecule

ID:118821

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₃
Molecular Mass
282.29396
Exact Mass
282.10044232
Charge
0
InChI
InChI=1S/C16H14N2O3/c1-20-14-7-12-13(17-10-18-16(12)19)8-15(14)21-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18,19)
InChIKey
ZCUFFSHMOAEEIL-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OCc1ccccc1)nc[nH]c2=O
Isomeric Smiles
c12c(nc[nH]c1=O)cc(c(c2)OC)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
10.232062
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1325264
LogD (pH = 7.4)
2.1333306
Log P
2.1338723
Molar Refractivity
80.4384
Polarizability
29.61131
Polar Surface Area
59.92
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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