Molecule

ID:124092

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c1-2-8-4-5(3-7-8)6(9)10/h2-4H,1H2,(H,9,10)
InChIKey
NALOXIKNICPHNW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(nc1)C=C
Isomeric Smiles
c1(cn(nc1)C=C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4175088
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5104675
LogD (pH = 7.4)
-2.8358698
Log P
0.5633632
Molar Refractivity
45.9098
Polarizability
13.042168
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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