Molecule

ID:63809

General Information
Structure
Molecular Formula
C₂₁H₁₂F₃NO₆S
Molecular Mass
463.3832896
Exact Mass
463.03374277
Charge
0
InChI
InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H
InChIKey
XKVNBCMGEUDKNP-UHFFFAOYSA-N
Canonic Smiles
Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
Isomeric Smiles
Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1O
Calculated Properties
JChem
Acid pKa
5.379011
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.9690588
LogD (pH = 7.4)
2.5777905
Log P
4.3270893
Molar Refractivity
107.9187
Polarizability
40.628544
Polar Surface Area
120.77
Rotatable Bonds
3
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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