Molecule

ID:52977

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈F₃NO₄
Molecular Mass
333.3029296
Exact Mass
333.11879272
Charge
0
InChI
InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m1/s1
InChIKey
TUAXCHGULMWHIO-SECBINFHSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1cc(F)c(cc1F)F)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(C[C@@H](Cc1c(cc(c(c1)F)F)F)NC(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
3.936611
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.512214
LogD (pH = 7.4)
-0.11165225
Log P
3.0826418
Molar Refractivity
75.2628
Polarizability
28.667494
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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