Molecule

ID:80533

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O
Molecular Mass
236.26858
Exact Mass
236.09496301
Charge
0
InChI
InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)
InChIKey
IVUAAOBNUNMJQC-UHFFFAOYSA-N
Canonic Smiles
O=C1CN=C(c2c(N1)cccc2)c1ccccc1
Isomeric Smiles
N1c2ccccc2C(=NCC1=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.321963
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.603321
LogD (pH = 7.4)
2.607912
Log P
2.6079757
Molar Refractivity
71.8912
Polarizability
26.62509
Polar Surface Area
41.46
Rotatable Bonds
1
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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