Molecule

ID:41687

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₄O₂
Molecular Mass
164.12156
Exact Mass
164.03342539
Charge
0
InChI
InChI=1S/C6H4N4O2/c11-10(12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)
InChIKey
UTMDJGPRCLQPBT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1nn[nH]2
Isomeric Smiles
c1c(c2c(cc1)[nH]nn2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.503529
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2012452
LogD (pH = 7.4)
0.3694088
Log P
1.2412664
Molar Refractivity
40.3786
Polarizability
15.682405
Polar Surface Area
84.71
Rotatable Bonds
1
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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