Molecule

ID:12238

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₂
Molecular Mass
278.30526
Exact Mass
278.1055277
Charge
0
InChI
InChI=1S/C17H14N2O2/c1-21-14-8-6-12(7-9-14)17(20)10-13-11-18-15-4-2-3-5-16(15)19-13/h2-9,11H,10H2,1H3
InChIKey
COQZLLWINFFGSG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)Cc1cnc2c(n1)cccc2
Isomeric Smiles
C(=O)(Cc1nc2c(nc1)cccc2)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.712598
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9192083
LogD (pH = 7.4)
2.919223
Log P
2.9192448
Molar Refractivity
78.6663
Polarizability
31.920347
Polar Surface Area
52.08
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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