Molecule

ID:33962

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₄O₂
Molecular Mass
240.21752
Exact Mass
240.06472552
Charge
0
InChI
InChI=1S/C12H8N4O2/c13-8-9-7-10(16(17)18)4-5-11(9)15-12-3-1-2-6-14-12/h1-7H,(H,14,15)
InChIKey
CCEDMUKBTAKLPF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1ccccn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2ncccc2)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
13.539431
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3717546
LogD (pH = 7.4)
2.5824888
Log P
2.5860372
Molar Refractivity
65.7471
Polarizability
23.875513
Polar Surface Area
94.53
Rotatable Bonds
3
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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