Molecule

ID:93448

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈BrF₇N₂O
Molecular Mass
433.1189424
Exact Mass
431.97082243
Charge
0
InChI
InChI=1S/C14H8BrF7N2O/c1-7(25)24-10(8-5-3-2-4-6-8)9(15)11(23-24)12(16,17)13(18,19)14(20,21)22/h2-6H,1H3
InChIKey
MJGAUBDQHKZYTI-UHFFFAOYSA-N
Canonic Smiles
Brc1c(c2ccccc2)n(nc1C(C(C(F)(F)F)(F)F)(F)F)C(=O)C
Isomeric Smiles
n1(c(c(Br)c(n1)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
18.979467
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.598202
LogD (pH = 7.4)
4.598202
Log P
4.598202
Molar Refractivity
76.5899
Polarizability
29.25692
Polar Surface Area
34.89
Rotatable Bonds
4
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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