Molecule

ID:41160

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O
Molecular Mass
224.25788
Exact Mass
224.09496301
Charge
0
InChI
InChI=1S/C14H12N2O/c17-9-11-5-7-12(8-6-11)16-10-15-13-3-1-2-4-14(13)16/h1-8,10,17H,9H2
InChIKey
IRZKUEWQJPIBJF-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)n1cnc2c1cccc2
Isomeric Smiles
n1(cnc2c1cccc2)c1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
15.105537
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7328396
LogD (pH = 7.4)
1.9162605
Log P
1.9193
Molar Refractivity
76.778
Polarizability
27.45749
Polar Surface Area
38.05
Rotatable Bonds
2
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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