Molecule

ID:81347

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₅N₃O₃
Molecular Mass
357.3621
Exact Mass
357.11134136
Charge
0
InChI
InChI=1S/C21H15N3O3/c22-24-23-19-9-5-4-8-18(19)21(26)27-14-20(25)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2
InChIKey
AYNDYYNSTUVHQO-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccccc1C(=O)OCC(=O)c1ccc(cc1)c1ccccc1
Isomeric Smiles
[N+](=[N-])=Nc1ccccc1C(=O)OCC(=O)c1ccc(cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.44049
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.1728306
LogD (pH = 7.4)
5.162637
Log P
5.2765403
Molar Refractivity
103.4088
Polarizability
39.413754
Polar Surface Area
72.8
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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