Molecule

ID:21198

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀F₃NO₅
Molecular Mass
375.3396096
Exact Mass
375.12935741
Charge
0
InChI
InChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-9-10(8-12(21)14(22)23)25-13-7-5-4-6-11(13)17(18,19)20/h4-7,10,12H,8-9H2,1-3H3,(H,22,23)/t10-,12-/m0/s1
InChIKey
WEQGRNHFFNXVEK-JQWIXIFHSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1C(F)(F)F)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(C(F)(F)F)cccc1
Calculated Properties
JChem
Acid pKa
3.8817022
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6270176
LogD (pH = 7.4)
0.027405702
Log P
3.250354
Molar Refractivity
84.6109
Polarizability
32.432278
Polar Surface Area
76.07
Rotatable Bonds
6
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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