Molecule

ID:86634

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O
Molecular Mass
120.10876
Exact Mass
120.03236276
Charge
0
InChI
InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H
InChIKey
WOOVSQCALYYUDO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc[n+](c1)[O-]
Isomeric Smiles
[n+]1(cccc(c1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.6484906
LogD (pH = 7.4)
-0.6484874
Log P
-0.6484873
Molar Refractivity
32.935
Polarizability
11.742004
Polar Surface Area
50.73
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
19.983387
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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