Molecule

ID:16377

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10)
InChIKey
BOOMHTFCWOJWFO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncccc1N
Isomeric Smiles
c1cnc(c(c1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7295625
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.81893003
LogD (pH = 7.4)
-2.1366763
Log P
-0.6695627
Molar Refractivity
35.4857
Polarizability
12.9661
Polar Surface Area
76.21
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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