Molecule
ID:95356
General Information
Molecular Formula
C₁₆H₉BrClF₅N₂O₄
Molecular Mass
503.602676
Exact Mass
501.93543756
Charge
0
InChI
InChI=1S/C16H9BrClF5N2O4/c1-28-13-4(17)3-5(18)14(29-2)6(13)15(26)25-16(27)24-12-10(22)8(20)7(19)9(21)11(12)23/h3H,1-2H3,(H2,24,25,26,27)
InChIKey
LQBPMOUGSVOXHR-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)cc(c(c1C(=O)NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)OC)Br
Isomeric Smiles
N(C(=O)c1c(c(cc(c1OC)Br)Cl)OC)C(=O)Nc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
Acid pKa
6.4489717
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.444781
LogD (pH = 7.4)
3.534307
Log P
4.491158
Molar Refractivity
96.2701
Polarizability
35.120777
Polar Surface Area
76.66
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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