Molecule

ID:95350

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀BrF₅N₂O₄
Molecular Mass
469.157616
Exact Mass
467.97440991
Charge
0
InChI
InChI=1S/C16H10BrF5N2O4/c1-27-6-4-3-5(17)14(28-2)7(6)15(25)24-16(26)23-13-11(21)9(19)8(18)10(20)12(13)22/h3-4H,1-2H3,(H2,23,24,25,26)
InChIKey
YLCMUWBTLPWOPW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1C(=O)NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)OC)Br
Isomeric Smiles
N(C(=O)c1c(ccc(c1OC)Br)OC)C(=O)Nc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
Acid pKa
6.5166078
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8470101
LogD (pH = 7.4)
2.9847548
Log P
3.887113
Molar Refractivity
91.4653
Polarizability
33.091133
Polar Surface Area
76.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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