Molecule

ID:99960

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀F₃NO₄
Molecular Mass
359.3402096
Exact Mass
359.13444279
Charge
0
InChI
InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-12(13(9-21)14(22)23)10-4-6-11(7-5-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13-/m1/s1
InChIKey
QCXSJRUEERTHEK-CHWSQXEVSA-N
Canonic Smiles
OC(=O)[C@@H]1CN(C[C@@H]1c1ccc(cc1)C(F)(F)F)C(=O)OC(C)(C)C
Isomeric Smiles
FC(c1ccc(cc1)[C@@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
4.421736
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.139826
LogD (pH = 7.4)
0.38023755
Log P
3.2513893
Molar Refractivity
83.8557
Polarizability
31.67123
Polar Surface Area
66.84
Rotatable Bonds
5
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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