Molecule

ID:96305

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₀Cl₂F₃N₂O₃PS
Molecular Mass
611.3992706
Exact Mass
610.02614016
Charge
0
InChI
InChI=1S/C27H20Cl2F3N2O3PS/c28-22-14-8-7-13-21(22)25(34-26(39)33-24-17-18(27(30,31)32)15-16-23(24)29)38(35,36-19-9-3-1-4-10-19)37-20-11-5-2-6-12-20/h1-17,25H,(H2,33,34,39)
InChIKey
BMQLPLMKSLRCDX-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1Cl)Nc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
P(=O)(C(c1ccccc1Cl)NC(=S)Nc1c(ccc(c1)C(F)(F)F)Cl)(Oc1ccccc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
9.137228
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
9.180381
LogD (pH = 7.4)
9.172872
Log P
9.18048
Molar Refractivity
151.6124
Polarizability
57.910652
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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