Molecule
ID:96435
General Information
Molecular Formula
C₁₇H₁₁F₄NO₅S
Molecular Mass
417.3315528
Exact Mass
417.02940634
Charge
0
InChI
InChI=1S/C17H11F4NO5S/c1-2-26-17(23)10-8(7-28(25)9-5-3-4-6-22(9)24)27-16-11(10)12(18)13(19)14(20)15(16)21/h3-6H,2,7H2,1H3
InChIKey
XKLORINYMQPPGB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(oc2c1c(F)c(c(c2F)F)F)CS(=O)c1cccc[n+]1[O-]
Isomeric Smiles
o1c2c(c(c(c(c2F)F)F)F)c(c1CS(=O)c1cccc[n+]1[O-])C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.926528
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7225882
LogD (pH = 7.4)
1.7225757
Log P
1.7225885
Molar Refractivity
92.2273
Polarizability
34.70448
Polar Surface Area
81.97
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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