Molecule

ID:24615

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O
Molecular Mass
158.15674
Exact Mass
158.04801282
Charge
0
InChI
InChI=1S/C9H6N2O/c12-6-8-4-3-7-2-1-5-10-9(7)11-8/h1-6H
InChIKey
TXEQVJDZTRPUKO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(n1)nccc2
Isomeric Smiles
n1c2ncccc2ccc1C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6252756
LogD (pH = 7.4)
1.625278
Log P
1.625278
Molar Refractivity
45.594
Polarizability
17.275736
Polar Surface Area
42.85
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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