Molecule

ID:3098

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O₂
Molecular Mass
112.08676
Exact Mass
112.02727738
Charge
0
InChI
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKey
ISAKRJDGNUQOIC-UHFFFAOYSA-N
Canonic Smiles
O=c1cc[nH]c(=O)[nH]1
Isomeric Smiles
O=c1[nH]ccc(=O)[nH]1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.87
LogD (pH = 5.5)
-0.86
Log P
-0.86
Rotatable Bonds
0
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.80
Polar Surface Area
58.20
Polarizability
9.37
Molar Refractivity
25.97
LOG S
-0.87
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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