Molecule

ID:105839

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
122.12464
Exact Mass
122.04801282
Charge
0
InChI
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKey
DFPAKSUCGFBDDF-UHFFFAOYSA-N
Canonic Smiles
OC(=N)c1cccnc1
Isomeric Smiles
OC(=N)c1cnccc1
Calculated Properties
JChem
Acid pKa
8.180697
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.05175713
LogD (pH = 7.4)
0.332557
Log P
0.42581782
Molar Refractivity
43.9161
Polarizability
12.428505
Polar Surface Area
56.97
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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