Molecule

ID:16320

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₄O₂
Molecular Mass
140.10016
Exact Mass
140.03342539
Charge
0
InChI
InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)
InChIKey
SSHFCFRJYJIJDV-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(cn1)[N+](=O)[O-]
Isomeric Smiles
n1c(ncc(c1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
14.8272295
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.16042031
LogD (pH = 7.4)
-0.1604203
Log P
-0.16042028
Molar Refractivity
33.6892
Polarizability
11.726751
Polar Surface Area
94.94
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
No Data Available
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Molecule Details
References
Bioactivity
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