Molecule

ID:95563

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClF₆NO
Molecular Mass
371.7052992
Exact Mass
371.05116101
Charge
0
InChI
InChI=1S/C15H12ClF6NO/c1-13(2,23-12(24)8-16)4-3-9-5-10(14(17,18)19)7-11(6-9)15(20,21)22/h5-7H,8H2,1-2H3,(H,23,24)
InChIKey
CZDKRRBJYXFDMK-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC(C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
Isomeric Smiles
N(C(=O)CCl)C(C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
Calculated Properties
JChem
Acid pKa
7.2557306
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.37521
LogD (pH = 7.4)
4.066843
Log P
4.3818974
Molar Refractivity
75.3647
Polarizability
27.818802
Polar Surface Area
29.1
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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