Molecule

ID:39355

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆F₅NO₄
Molecular Mass
369.283856
Exact Mass
369.0999491
Charge
0
InChI
InChI=1S/C15H16F5NO4/c1-15(2,3)25-14(24)21-6(5-8(22)23)4-7-9(16)11(18)13(20)12(19)10(7)17/h6H,4-5H2,1-3H3,(H,21,24)(H,22,23)/t6-/m0/s1
InChIKey
BXJBNSOJUYXDRT-LURJTMIESA-N
Canonic Smiles
OC(=O)C[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(c(c(c(c(c1F)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)F)F)F)F
Calculated Properties
JChem
Acid pKa
3.357545
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2399317
LogD (pH = 7.4)
-0.045243762
Log P
3.3680456
Molar Refractivity
75.6956
Polarizability
28.419237
Polar Surface Area
75.63
Rotatable Bonds
7
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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