Molecule

ID:95252

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrF₃NO
Molecular Mass
344.1265696
Exact Mass
342.98196057
Charge
0
InChI
InChI=1S/C14H9BrF3NO/c15-11-4-5-13(20)9(6-11)8-19-12-3-1-2-10(7-12)14(16,17)18/h1-8,20H
InChIKey
HZEUNSTWVBILMM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)/C=N/c1cccc(c1)C(F)(F)F)O
Isomeric Smiles
N(=C\c1c(ccc(c1)Br)O)/c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.405404
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.189983
LogD (pH = 7.4)
5.149921
Log P
5.1905427
Molar Refractivity
76.965
Polarizability
27.11004
Polar Surface Area
32.59
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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