Molecule

ID:50250

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey
NMGIXZFBQPETOK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1)C
Isomeric Smiles
c1(C(=O)O)cnc(nc1)C
Calculated Properties
JChem
Acid pKa
3.8454938
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5344245
LogD (pH = 7.4)
-3.1457863
Log P
0.12682562
Molar Refractivity
34.6029
Polarizability
12.714768
Polar Surface Area
63.08
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
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Molecule Details
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References
Bioactivity
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