Molecule

ID:63160

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-8-7-5-9-3-1-6(7)2-4-10-8/h1-5H,(H,10,11)
InChIKey
GCCFYOUSCICNCD-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]ccc2c1cncc2
Isomeric Smiles
n1cc2c(=O)[nH]ccc2cc1
Calculated Properties
JChem
Acid pKa
12.519017
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.09323468
LogD (pH = 7.4)
0.10638348
Log P
0.1065573
Molar Refractivity
41.2789
Polarizability
15.051607
Polar Surface Area
41.99
Rotatable Bonds
0
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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