Molecule

ID:6705

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClFO
Molecular Mass
172.5840432
Exact Mass
172.00912071
Charge
0
InChI
InChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
InChIKey
PCJPESKRPOTNGU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(c(c1)Cl)F
Isomeric Smiles
c1(ccc(cc1Cl)C(=O)C)F
Calculated Properties
JChem
Acid pKa
16.027317
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2776399
LogD (pH = 7.4)
2.2776399
Log P
2.2776399
Molar Refractivity
41.482
Polarizability
15.692484
Polar Surface Area
17.07
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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