Molecule

ID:5130

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈F₆N₂O₂S
Molecular Mass
476.4352392
Exact Mass
476.09931815
Charge
0
InChI
InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
InChIKey
KLSZVPNVFKKIRD-FNORWQNLSA-N
Canonic Smiles
Nc1cccc(c1)Sc1ccc(c(c1C(F)(F)F)C(F)(F)F)/C=C/C(=O)N1CCOCC1
Isomeric Smiles
FC(F)(F)c1c(C(F)(F)F)c(ccc1Sc1cc(N)ccc1)/C=C/C(=O)N1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.670802
LogD (pH = 7.4)
4.6734815
Log P
4.673516
Molar Refractivity
113.0819
Polarizability
40.321476
Polar Surface Area
55.56
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.22
LOG S
-4.73
Solubility (Water)
8.91e-03 g/l
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
References
Bioactivity
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