Molecule

ID:135268

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O
Molecular Mass
123.1180489
Exact Mass
123.04504772
Charge
0
InChI
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/i7+1
InChIKey
DFPAKSUCGFBDDF-CDYZYAPPSA-N
Canonic Smiles
[15NH2]C(=O)c1cccnc1
Isomeric Smiles
c1cc(cnc1)C(=O)[15NH2]
Calculated Properties
JChem
Acid pKa
13.385762
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.39905858
LogD (pH = 7.4)
-0.39385277
Log P
-0.3937863
Molar Refractivity
32.9795
Polarizability
12.277602
Polar Surface Area
55.98
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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