Molecule

ID:112258

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₀N₃NaO₂
Molecular Mass
323.28067
Exact Mass
323.06707086
Charge
0
InChI
InChI=1S/C18H11N3O2.Na/c22-15-7-5-13(11-3-1-9-19-17(11)15)21-14-6-8-16(23)18-12(14)4-2-10-20-18;/h1-10,22H;/q;+1/p-1
InChIKey
UABAPJORWUTCCD-UHFFFAOYSA-M
Canonic Smiles
O=C1C=C/C(=N\c2ccc(c3c2cccn3)[O-])/c2c1nccc2.[Na+]
Isomeric Smiles
[Na+].[O-]c1ccc(/N=C/2\C=CC(=O)c3c2cccn3)c2cccnc12
Calculated Properties
JChem
Acid pKa
7.739508
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.6754627
LogD (pH = 7.4)
2.5160568
Log P
2.6783438
Molar Refractivity
98.8524
Polarizability
33.134834
Polar Surface Area
78.27
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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