Molecule

ID:96306

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₀Cl₂F₃N₂O₃PS
Molecular Mass
611.3992706
Exact Mass
610.02614016
Charge
0
InChI
InChI=1S/C27H20Cl2F3N2O3PS/c28-20-14-11-18(12-15-20)25(34-26(39)33-24-17-19(27(30,31)32)13-16-23(24)29)38(35,36-21-7-3-1-4-8-21)37-22-9-5-2-6-10-22/h1-17,25H,(H2,33,34,39)
InChIKey
QPDMKKBGPNFGJU-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(cc1)Cl)Nc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
P(=O)(C(c1ccc(cc1)Cl)NC(=S)Nc1c(ccc(c1)C(F)(F)F)Cl)(Oc1ccccc1)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
9.141331
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
9.180382
LogD (pH = 7.4)
9.172942
Log P
9.18048
Molar Refractivity
151.6124
Polarizability
57.904335
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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