Molecule

ID:83961

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉N₃O₃S
Molecular Mass
405.46956
Exact Mass
405.11471248
Charge
0
InChI
InChI=1S/C22H19N3O3S/c1-15-6-11-19(16(2)14-15)23-22(29)20(24-12-4-3-5-13-24)21(26)17-7-9-18(10-8-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29)
InChIKey
AYFZRHHEBAILKG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)N/C(=C(/C(=O)c1ccc(cc1)[N+](=O)[O-])\[n+]1ccccc1)/[S-]
Isomeric Smiles
[n+]1(ccccc1)/C(=C(\Nc1ccc(cc1C)C)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.3100934
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.81081325
LogD (pH = 7.4)
0.071317315
Log P
1.171324
Molar Refractivity
130.3941
Polarizability
44.12409
Polar Surface Area
78.8
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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