Molecule

ID:95354

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉BrF₅N₃O₆
Molecular Mass
514.155176
Exact Mass
512.95948812
Charge
0
InChI
InChI=1S/C16H9BrF5N3O6/c1-30-13-4(17)3-5(25(28)29)14(31-2)6(13)15(26)24-16(27)23-12-10(21)8(19)7(18)9(20)11(12)22/h3H,1-2H3,(H2,23,24,26,27)
InChIKey
ZAKIGDAVHJBXPY-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)cc(c(c1C(=O)NC(=O)Nc1c(F)c(F)c(c(c1F)F)F)OC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1)Br)OC)C(=O)NC(=O)Nc1c(c(c(c(c1F)F)F)F)F)OC)[O-]
Calculated Properties
JChem
Acid pKa
6.37614
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.7729042
LogD (pH = 7.4)
2.8114994
Log P
3.8270974
Molar Refractivity
98.79
Polarizability
35.28118
Polar Surface Area
122.48
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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