Molecule

ID:94309

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrF₃NO
Molecular Mass
282.0571896
Exact Mass
280.96631051
Charge
0
InChI
InChI=1S/C9H7BrF3NO/c1-5(15)14-8-3-2-6(4-7(8)10)9(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
SSPBNPXYQLCJTA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1Br)C(F)(F)F
Isomeric Smiles
Brc1c(ccc(c1)C(F)(F)F)NC(=O)C
Calculated Properties
JChem
Acid pKa
13.068222
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8575573
LogD (pH = 7.4)
2.8575563
Log P
2.8575573
Molar Refractivity
54.5175
Polarizability
19.575655
Polar Surface Area
29.1
Rotatable Bonds
2
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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