Molecule

ID:59055

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₄O₂
Molecular Mass
164.12156
Exact Mass
164.03342539
Charge
0
InChI
InChI=1S/C6H4N4O2/c7-4-9-6-2-1-5(3-8-6)10(11)12/h1-3H,(H,8,9)
InChIKey
CTFMVWRJNIZZEZ-UHFFFAOYSA-N
Canonic Smiles
N#CNc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(cc1)NC#N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.925651
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.74330956
LogD (pH = 7.4)
0.74329746
Log P
0.74330974
Molar Refractivity
42.692
Polarizability
14.255108
Polar Surface Area
94.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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