Molecule

ID:77832

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c1-5(9)6-7-3-2-4-8-6/h2-4H,1H3
InChIKey
SPZUXKZZYDALEY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ncccn1
Isomeric Smiles
n1c(nccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
13.805966
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.21251895
LogD (pH = 7.4)
0.21251962
Log P
0.2125198
Molar Refractivity
32.786
Polarizability
12.300436
Polar Surface Area
42.85
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
No Data Available
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Molecule Details
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References
Bioactivity
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