Molecule

ID:57496

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄
Molecular Mass
134.13864
Exact Mass
134.05924621
Charge
0
InChI
InChI=1S/C6H6N4/c7-10-9-5-6-3-1-2-4-8-6/h1-4H,5H2
InChIKey
CETSXNCIBVRWEC-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCc1ccccn1
Isomeric Smiles
[N+](=[N-])=NCc1ncccc1
Calculated Properties
JChem
Acid pKa
4.7188716
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.75965106
LogD (pH = 7.4)
0.7757844
Log P
0.8900399
Molar Refractivity
36.4873
Polarizability
13.5361595
Polar Surface Area
42.32
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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