Molecule

ID:86140

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂N₂O₄S
Molecular Mass
446.51818
Exact Mass
446.13002819
Charge
0
InChI
InChI=1S/C25H22N2O4S/c28-24(11-9-21-7-4-16-32-21)20-8-10-22(23(17-20)27(30)31)26-14-12-19(13-15-26)25(29)18-5-2-1-3-6-18/h1-11,16-17,19H,12-15H2
InChIKey
QEYDNFYAOCVJDX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCC(CC1)C(=O)c1ccccc1)C(=O)/C=C/c1cccs1
Isomeric Smiles
[N+](=O)(c1cc(ccc1N1CCC(C(=O)c2ccccc2)CC1)C(=O)/C=C/c1cccs1)[O-]
Calculated Properties
JChem
Acid pKa
15.677734
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
5.67858
LogD (pH = 7.4)
5.6785846
Log P
5.6785846
Molar Refractivity
127.7192
Polarizability
46.95488
Polar Surface Area
83.2
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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