Molecule

ID:95278

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClF₃NO
Molecular Mass
316.5022496
Exact Mass
314.92733816
Charge
0
InChI
InChI=1S/C9H6BrClF3NO/c10-5-1-2-7(15-8(16)4-11)6(3-5)9(12,13)14/h1-3H,4H2,(H,15,16)
InChIKey
TUXNWIBGQYIZRA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1C(F)(F)F)Br
Isomeric Smiles
N(c1c(cc(cc1)Br)C(F)(F)F)C(=O)CCl
Calculated Properties
JChem
Acid pKa
12.266842
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.394901
LogD (pH = 7.4)
3.3948956
Log P
3.394901
Molar Refractivity
59.2707
Polarizability
21.54905
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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