Molecule

ID:96118

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄F₁₃NO
Molecular Mass
543.3212016
Exact Mass
543.08678093
Charge
0
InChI
InChI=1S/C21H14F13NO/c1-10-6-5-7-11(2)14(10)35-15(36)12-8-3-4-9-13(12)16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h3-9H,1-2H3,(H,35,36)
InChIKey
OWIIHRGUPHIIKH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Nc1c(C)cccc1C
Isomeric Smiles
N(c1c(cccc1C)C)C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
11.979711
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
8.473035
LogD (pH = 7.4)
8.473024
Log P
8.473036
Molar Refractivity
100.9876
Polarizability
35.71163
Polar Surface Area
29.1
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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