Molecule

ID:98263

General Information
Structure
Molecular Formula
C₂₀H₁₅F₆NO₄
Molecular Mass
447.3278192
Exact Mass
447.09052729
Charge
0
InChI
InChI=1S/C20H15F6NO4/c21-19(22,23)16(20(24,25)26)15(17(28)29)27-18(30)31-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14-16H,9H2,(H,27,30)(H,28,29)/t15-/m0/s1
InChIKey
FXSAOUGHTCAKTA-HNNXBMFYSA-N
Canonic Smiles
O=C(N[C@@H](C(C(F)(F)F)C(F)(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
O=C(O)[C@@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4130301
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5867765
LogD (pH = 7.4)
1.2194937
Log P
4.663888
Molar Refractivity
95.2861
Polarizability
36.47233
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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