Molecule

ID:21279

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃F₆NO₃
Molecular Mass
357.2483392
Exact Mass
357.0799626
Charge
0
InChI
InChI=1S/C14H13F6NO3/c1-23-12(22)11-5-10(6-21-11)24-9-3-7(13(15,16)17)2-8(4-9)14(18,19)20/h2-4,10-11,21H,5-6H2,1H3/t10?,11-/m0/s1
InChIKey
XSGUXDHUULXEIK-DTIOYNMSSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
C(c1cc(C(F)(F)F)cc(c1)OC1C[C@H](NC1)C(=O)OC)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.942147
LogD (pH = 7.4)
2.9382079
Log P
2.9909036
Molar Refractivity
70.3586
Polarizability
26.37333
Polar Surface Area
47.56
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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