Molecule

ID:39785

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₂
Molecular Mass
281.3092
Exact Mass
281.11642674
Charge
0
InChI
InChI=1S/C16H15N3O2/c1-2-21-16(20)14-12-17-19(13-8-4-3-5-9-13)15(14)18-10-6-7-11-18/h3-12H,2H2,1H3
InChIKey
JITKJKVOJUTKMQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1n1cccc1)c1ccccc1
Isomeric Smiles
c1(c(cnn1c1ccccc1)C(=O)OCC)n1cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.95014
LogD (pH = 7.4)
2.9501991
Log P
2.9502
Molar Refractivity
90.1993
Polarizability
30.97926
Polar Surface Area
49.05
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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