Molecule

ID:60697

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉N₃O₃
Molecular Mass
349.38316
Exact Mass
349.14264148
Charge
0
InChI
InChI=1S/C20H19N3O3/c1-13(24)23-18-9-5-3-7-16(18)19(25)20(26)21-11-10-14-12-22-17-8-4-2-6-15(14)17/h2-9,12,22H,10-11H2,1H3,(H,21,26)(H,23,24)
InChIKey
QKXKGADFUHGXJS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccccc1C(=O)C(=O)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
C(=O)(c1c(NC(=O)C)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.5754
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.9068277
LogD (pH = 7.4)
2.9068248
Log P
2.9068277
Molar Refractivity
100.2917
Polarizability
38.623734
Polar Surface Area
91.06
Rotatable Bonds
6
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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