Molecule

ID:97672

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrF₃N₂O₂
Molecular Mass
323.0660496
Exact Mass
321.9564741
Charge
0
InChI
InChI=1S/C10H6BrF3N2O2/c1-18-9(17)7-6(11)4-2-3-5(10(12,13)14)15-8(4)16-7/h2-3H,1H3,(H,15,16)
InChIKey
XRVMZHISSGDOPE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c2c(c1Br)ccc(n2)C(F)(F)F
Isomeric Smiles
n1c2c(ccc1C(F)(F)F)c(c([nH]2)C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
9.312582
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1776667
LogD (pH = 7.4)
3.173098
Log P
3.177727
Molar Refractivity
60.0675
Polarizability
22.825068
Polar Surface Area
54.98
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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