Molecule

ID:35285

General Information
Structure
Molecular Formula
C₁₅H₁₂N₂O
Molecular Mass
236.26858
Exact Mass
236.09496301
Charge
0
InChI
InChI=1S/C15H12N2O/c1-11-7-8-14-16-15(12-5-3-2-4-6-12)13(10-18)17(14)9-11/h2-10H,1H3
InChIKey
UMZURMUNTPASCP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n1cc(C)cc2)c1ccccc1
Isomeric Smiles
n12c(c(nc1ccc(c2)C)c1ccccc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9053736
LogD (pH = 7.4)
2.9381151
Log P
2.93855
Molar Refractivity
72.2033
Polarizability
27.950079
Polar Surface Area
34.37
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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