Molecule

ID:29801

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃N
Molecular Mass
161.1244496
Exact Mass
161.04523386
Charge
0
InChI
InChI=1S/C7H6F3N/c1-5-2-3-6(4-11-5)7(8,9)10/h2-4H,1H3
InChIKey
ZBCOTWQYKCHKQK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cn1)C(F)(F)F
Isomeric Smiles
c1(ccc(cn1)C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6938726
LogD (pH = 7.4)
1.763817
Log P
1.7647921
Molar Refractivity
34.4663
Polarizability
12.424535
Polar Surface Area
12.89
Rotatable Bonds
1
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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