Molecule

ID:96111

General Information
Structure
MolImage
Molecular Formula
C₁₉H₉ClF₁₃NO
Molecular Mass
549.7131016
Exact Mass
549.01650845
Charge
0
InChI
InChI=1S/C19H9ClF13NO/c20-9-5-7-10(8-6-9)34-13(35)11-3-1-2-4-12(11)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)33/h1-8H,(H,34,35)
InChIKey
WFKZIYGABXUHMU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
N(c1ccc(cc1)Cl)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
11.338566
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
8.050237
LogD (pH = 7.4)
8.05019
Log P
8.050238
Molar Refractivity
95.71
Polarizability
34.392338
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
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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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