Molecule

ID:84237

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H
InChIKey
MJCQFBKIFDVTTR-UHFFFAOYSA-N
Canonic Smiles
O/N=C(\c1ccccc1)/C#N
Isomeric Smiles
N#C/C(=N/O)/c1ccccc1
Calculated Properties
JChem
Acid pKa
7.2923155
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7176585
LogD (pH = 7.4)
1.3687112
Log P
1.7245828
Molar Refractivity
41.0567
Polarizability
15.253093
Polar Surface Area
56.38
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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