Molecule

ID:97382

General Information
Structure
Molecular Formula
C₁₇H₁₂F₅NO₅S
Molecular Mass
437.337896
Exact Mass
437.03563459
Charge
0
InChI
InChI=1S/C17H12F5NO5S/c18-11-12(19)14(21)16(15(22)13(11)20)28-17(24)9-3-1-2-4-10(9)29(25,26)23-5-7-27-8-6-23/h1-4H,5-8H2
InChIKey
FDXYCKHOIXBDOA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1S(=O)(=O)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
Fc1c(c(c(c(c1F)F)OC(=O)c1c(cccc1)S(=O)(=O)N1CCOCC1)F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1830733
LogD (pH = 7.4)
3.1830733
Log P
3.1830733
Molar Refractivity
89.9687
Polarizability
34.17547
Polar Surface Area
72.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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