Molecule

ID:95634

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClF₆NO
Molecular Mass
361.7104792
Exact Mass
361.06681107
Charge
0
InChI
InChI=1S/C14H14ClF6NO/c15-5-3-1-2-4-12(23)22-11-7-9(13(16,17)18)6-10(8-11)14(19,20)21/h6-8H,1-5H2,(H,22,23)
InChIKey
ZBGLSPIKZWUBCW-UHFFFAOYSA-N
Canonic Smiles
ClCCCCCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CCCCCCl
Calculated Properties
JChem
Acid pKa
13.711326
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.9188085
LogD (pH = 7.4)
4.918808
Log P
4.9188085
Molar Refractivity
76.278
Polarizability
27.077393
Polar Surface Area
29.1
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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