Molecule

ID:96307

General Information
Structure
MolImage
Molecular Formula
C₂₇H₁₉Cl₃F₃N₂O₃PS
Molecular Mass
645.8443306
Exact Mass
643.98716781
Charge
0
InChI
InChI=1S/C27H19Cl3F3N2O3PS/c28-18-12-13-21(23(30)16-18)25(35-26(40)34-24-15-17(27(31,32)33)11-14-22(24)29)39(36,37-19-7-3-1-4-8-19)38-20-9-5-2-6-10-20/h1-16,25H,(H2,34,35,40)
InChIKey
XPLWGTFXLWAOFM-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(cc1Cl)Cl)Nc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
P(=O)(C(c1ccc(cc1Cl)Cl)NC(=S)Nc1c(ccc(c1)C(F)(F)F)Cl)(Oc1ccccc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
9.136789
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
9.744569
LogD (pH = 7.4)
9.737052
Log P
9.744668
Molar Refractivity
156.4172
Polarizability
59.84792
Polar Surface Area
59.59
Rotatable Bonds
9
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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