Molecule

ID:35306

General Information
Structure
Molecular Formula
C₁₆H₁₄N₂O₃
Molecular Mass
282.29396
Exact Mass
282.10044232
Charge
0
InChI
InChI=1S/C16H14N2O3/c1-20-13-7-6-11(9-14(13)21-2)16-12(10-19)18-8-4-3-5-15(18)17-16/h3-10H,1-2H3
InChIKey
VXYOBAYEPXBZLK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC)c1nc2n(c1C=O)cccc2
Isomeric Smiles
n1c(c(n2c1cccc2)C=O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0925918
LogD (pH = 7.4)
2.109565
Log P
2.109786
Molar Refractivity
80.0885
Polarizability
31.175596
Polar Surface Area
52.83
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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