Molecule

ID:1738

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
InChIKey
LOIYMIARKYCTBW-OWOJBTEDSA-N
Canonic Smiles
OC(=O)/C=C/c1c[nH]cn1
Isomeric Smiles
OC(=O)/C=C/c1c[nH]cn1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.25
LogD (pH = 5.5)
-1.08
Log P
-1.02
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.76
Polar Surface Area
65.98
Polarizability
13.10
Molar Refractivity
35.57
LOG S
-1.14
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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