Molecule

ID:88800

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O
Molecular Mass
196.20472
Exact Mass
196.06366289
Charge
0
InChI
InChI=1S/C12H8N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-7,14H
InChIKey
CHQBGSRZQLMDEX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nccc2c1[nH]c1c2cccc1
Isomeric Smiles
n1c(c2c(cc1)c1ccccc1[nH]2)C=O
Calculated Properties
JChem
Acid pKa
12.057058
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2523682
LogD (pH = 7.4)
2.26015
Log P
2.2602587
Molar Refractivity
57.5141
Polarizability
24.148888
Polar Surface Area
45.75
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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