Molecule

ID:80804

General Information
Structure
Molecular Formula
C₂₂H₂₀NO₃PS
Molecular Mass
409.437861
Exact Mass
409.09015114
Charge
0
InChI
InChI=1S/C22H20NO3PS/c1-2-26-21(24)17-13-15-18(16-14-17)23-22(28)27(25,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,23,28)
InChIKey
RVBZPMBZIUFYMX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.3247313
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.8009186
LogD (pH = 7.4)
4.6907563
Log P
6.183
Molar Refractivity
117.854
Polarizability
45.617516
Polar Surface Area
55.4
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
No Data Available
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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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