Molecule

ID:56192

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClF₃NO
Molecular Mass
316.5022496
Exact Mass
314.92733816
Charge
0
InChI
InChI=1S/C9H6BrClF3NO/c10-4-8(16)15-7-3-5(9(12,13)14)1-2-6(7)11/h1-3H,4H2,(H,15,16)
InChIKey
KXMLPVSRXDGMOK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
C(C(=O)Nc1cc(ccc1Cl)C(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
12.224625
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4156883
LogD (pH = 7.4)
3.4156823
Log P
3.4156885
Molar Refractivity
59.4362
Polarizability
21.51844
Polar Surface Area
29.1
Rotatable Bonds
3
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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