Molecule

ID:112699

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)
InChIKey
IYCHDNQCHLMLJZ-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)c1cccnc1
Isomeric Smiles
ONC(=O)c1cccnc1
Calculated Properties
JChem
Acid pKa
9.299894
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.4008808
LogD (pH = 7.4)
-0.40231332
Log P
-0.39696804
Molar Refractivity
34.7441
Polarizability
12.944796
Polar Surface Area
62.22
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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