Molecule

ID:95355

General Information
Structure
Molecular Formula
C₁₆H₉ClF₅N₃O₆
Molecular Mass
469.704176
Exact Mass
469.0100038
Charge
0
InChI
InChI=1S/C16H9ClF5N3O6/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
LWQCIXKIFZBOHX-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)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)Cl)OC)C(=O)NC(=O)Nc1c(c(c(c(c1F)F)F)F)F)OC)[O-]
Calculated Properties
JChem
Acid pKa
6.363679
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.6067383
LogD (pH = 7.4)
2.6367533
Log P
3.6623895
Molar Refractivity
95.972
Polarizability
34.1163
Polar Surface Area
122.48
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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