Molecule

ID:19777

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄F₃NO₃
Molecular Mass
325.2824696
Exact Mass
325.09257797
Charge
0
InChI
InChI=1S/C16H14F3NO3/c1-22-15(21)8-10-2-5-12(6-3-10)23-14-7-4-11(9-13(14)20)16(17,18)19/h2-7,9H,8,20H2,1H3
InChIKey
ZZINCNMJRZHIMH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2ccc(CC(=O)OC)cc2)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.855087
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3059278
LogD (pH = 7.4)
3.3060958
Log P
3.306098
Molar Refractivity
79.0496
Polarizability
29.201475
Polar Surface Area
61.55
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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