Molecule

ID:88777

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O
Molecular Mass
120.10876
Exact Mass
120.03236276
Charge
0
InChI
InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)4-8-5/h1-2,4,9H
InChIKey
YUEKWNYGXNDQRO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cn1)O
Isomeric Smiles
n1c(ccc(c1)O)C#N
Calculated Properties
JChem
Acid pKa
7.1590314
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.68471044
LogD (pH = 7.4)
0.270491
Log P
0.6939546
Molar Refractivity
31.2316
Polarizability
11.886456
Polar Surface Area
56.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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