Molecule

ID:94792

General Information
Structure
Molecular Formula
C₁₉H₁₃BrF₂O
Molecular Mass
375.2067264
Exact Mass
374.01178348
Charge
0
InChI
InChI=1S/C19H13BrF2O/c20-16-7-1-4-13(10-16)19(23,14-5-2-8-17(21)11-14)15-6-3-9-18(22)12-15/h1-12,23H
InChIKey
PPJCHNKDYCPXPL-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)C(c1cccc(c1)Br)(c1cccc(c1)F)O
Isomeric Smiles
OC(c1cc(ccc1)F)(c1cc(ccc1)Br)c1cccc(c1)F
Calculated Properties
JChem
Acid pKa
12.496123
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.6925344
LogD (pH = 7.4)
5.692531
Log P
5.6925344
Molar Refractivity
91.3671
Polarizability
34.056614
Polar Surface Area
20.23
Rotatable Bonds
3
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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