Molecule

ID:83260

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀NO₃PS
Molecular Mass
409.437861
Exact Mass
409.09015114
Charge
0
InChI
InChI=1S/C22H20NO3PS/c1-16(24)20-15-17(26-2)13-14-21(20)23-22(28)27(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3,(H,23,28)
InChIKey
TTZXVEBXFMBXSW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)C)NC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(cc1)OC)C(=O)C
Calculated Properties
JChem
Acid pKa
3.8101737
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0380845
LogD (pH = 7.4)
3.784404
Log P
5.3987
Molar Refractivity
117.9461
Polarizability
45.610245
Polar Surface Area
55.4
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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