Molecule

ID:65213

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₂O
Molecular Mass
108.09806
Exact Mass
108.03236276
Charge
0
InChI
InChI=1S/C5H4N2O/c6-3-4-1-2-8-5(4)7/h1-2H,7H2
InChIKey
WCFLBCQUEZKJJD-UHFFFAOYSA-N
Canonic Smiles
Nc1occc1C#N
Isomeric Smiles
o1c(c(cc1)C#N)N
Calculated Properties
JChem
Acid pKa
16.489697
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.22995257
LogD (pH = 7.4)
0.22995257
Log P
0.22995257
Molar Refractivity
28.2467
Polarizability
10.206847
Polar Surface Area
62.95
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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