Molecule

ID:71663

General Information
Structure
Molecular Formula
C₁₄H₁₂N₂O
Molecular Mass
224.25788
Exact Mass
224.09496301
Charge
0
InChI
InChI=1S/C14H12N2O/c1-2-6-11(7-3-1)17-10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
InChIKey
XATKRQREMKIRLA-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)OCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)COc1ccccc1
Calculated Properties
JChem
Acid pKa
11.1738405
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8296428
LogD (pH = 7.4)
2.8984492
Log P
2.8994722
Molar Refractivity
65.3713
Polarizability
26.807676
Polar Surface Area
37.91
Rotatable Bonds
3
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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