Molecule

ID:75429

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₂
Molecular Mass
224.21482
Exact Mass
224.05857751
Charge
0
InChI
InChI=1S/C13H8N2O2/c16-15(17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H
InChIKey
VAPQAGMSICPBKJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)cc1c(n2)cccc1
Isomeric Smiles
n1c2c(cc3ccccc13)cc(cc2)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0213022
LogD (pH = 7.4)
3.4369202
Log P
3.4462118
Molar Refractivity
63.3822
Polarizability
26.361837
Polar Surface Area
58.71
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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