Molecule

ID:101022

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₃
Molecular Mass
255.22886
Exact Mass
255.06439116
Charge
0
InChI
InChI=1S/C13H9N3O3/c14-8-7-10-1-4-12(5-2-10)19-13-6-3-11(9-15-13)16(17)18/h1-6,9H,7H2
InChIKey
ZGSWJTXAOTYDAE-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)Oc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cnc(Oc2ccc(cc2)CC#N)cc1)[O-]
Calculated Properties
JChem
Acid pKa
14.083237
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4859993
LogD (pH = 7.4)
2.4859993
Log P
2.4859993
Molar Refractivity
68.067
Polarizability
25.180176
Polar Surface Area
91.73
Rotatable Bonds
4
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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