Molecule

ID:78804

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃O₂
Molecular Mass
213.19218
Exact Mass
213.05382648
Charge
0
InChI
InChI=1S/C11H7N3O2/c12-8-9-7-10(14(15)16)3-4-11(9)13-5-1-2-6-13/h1-7H
InChIKey
XRQUENNYLRJZDX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1n1cccc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C#N)n1cccc1)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3304
LogD (pH = 7.4)
2.3304
Log P
2.3304
Molar Refractivity
68.8567
Polarizability
22.006685
Polar Surface Area
74.54
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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