Molecule

ID:41480

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₆O₂
Molecular Mass
230.18294
Exact Mass
230.05522346
Charge
0
InChI
InChI=1S/C9H6N6O2/c10-4-6-5-13-14(8(6)11)9-7(15(16)17)2-1-3-12-9/h1-3,5H,11H2
InChIKey
JCLDEXWYABULMD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)c1ncccc1[N+](=O)[O-]
Isomeric Smiles
c1(c(cnn1c1ncccc1[N+](=O)[O-])C#N)N
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.49220413
LogD (pH = 7.4)
0.49229372
Log P
0.49229485
Molar Refractivity
59.5763
Polarizability
20.82033
Polar Surface Area
126.34
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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