Molecule

ID:99475

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀BrF₃O
Molecular Mass
389.2500096
Exact Mass
388.06496192
Charge
0
InChI
InChI=1S/C18H20BrF3O/c19-14-1-2-16(23-10-18(20,21)22)15(6-14)17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13H,3-5,7-10H2/t11?,12?,13?,17-
InChIKey
VVQQXCFHILHKTG-CNWXQKJRSA-N
Canonic Smiles
Brc1ccc(c(c1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)OCC(F)(F)F
Isomeric Smiles
[C@@H]12C[C@H]3C[C@@H](C1)C[C@](C3)(C2)c1c(ccc(c1)Br)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.858507
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.8880653
LogD (pH = 7.4)
5.8880653
Log P
5.8880653
Molar Refractivity
86.3022
Polarizability
32.96805
Polar Surface Area
9.23
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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