Molecule

ID:68469

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c1-5(9)6-2-7-4-8-3-6/h2-4H,1H3
InChIKey
COTYNDRSENVEFI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cncnc1
Isomeric Smiles
C(=O)(C)c1cncnc1
Calculated Properties
JChem
Acid pKa
15.008718
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.3926197
LogD (pH = 7.4)
-0.39261708
Log P
-0.39261702
Molar Refractivity
33.1251
Polarizability
12.292118
Polar Surface Area
42.85
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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