Molecule

ID:42385

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O
Molecular Mass
110.11394
Exact Mass
110.04801282
Charge
0
InChI
InChI=1S/C5H6N2O/c8-7-4-5-2-1-3-6-5/h1-4,6,8H/b7-4+
InChIKey
BBRQKFAQWZJCJL-QPJJXVBHSA-N
Canonic Smiles
O/N=C/c1ccc[nH]1
Isomeric Smiles
c1([nH]ccc1)/C=N/O
Calculated Properties
JChem
Acid pKa
12.282829
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.69431996
LogD (pH = 7.4)
0.6950975
Log P
0.6951132
Molar Refractivity
31.1
Polarizability
11.293687
Polar Surface Area
48.38
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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