Molecule

ID:59054

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₄O₂
Molecular Mass
164.12156
Exact Mass
164.03342539
Charge
0
InChI
InChI=1S/C6H4N4O2/c7-4-9-6-5(10(11)12)2-1-3-8-6/h1-3H,(H,8,9)
InChIKey
HGSWSQWGJKCDSW-UHFFFAOYSA-N
Canonic Smiles
N#CNc1ncccc1[N+](=O)[O-]
Isomeric Smiles
c1cnc(c(c1)[N+](=O)[O-])NC#N
Calculated Properties
JChem
Acid pKa
11.051292
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3933085
LogD (pH = 7.4)
1.3932177
Log P
1.3933097
Molar Refractivity
42.692
Polarizability
14.25687
Polar Surface Area
94.53
Rotatable Bonds
2
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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