Molecule

ID:96043

General Information
Structure
Molecular Formula
C₁₇H₁₇F₆N₂O₃PS
Molecular Mass
474.3576602
Exact Mass
474.06016936
Charge
0
InChI
InChI=1S/C17H17F6N2O3PS/c1-4-26-29(30,27-5-2)28-14-6-10(3)24-15(25-14)11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h6-9H,4-5H2,1-3H3
InChIKey
FMCWVFLGTJEKTN-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1cc(C)nc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OCC
Isomeric Smiles
n1c(nc(cc1OP(=S)(OCC)OCC)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.6007686
LogD (pH = 7.4)
6.6063457
Log P
6.606417
Molar Refractivity
114.2923
Polarizability
39.123047
Polar Surface Area
53.47
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
No Data Available
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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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