Molecule

ID:97238

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClFO
Molecular Mass
172.5840432
Exact Mass
172.00912071
Charge
0
InChI
InChI=1S/C8H6ClFO/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3
InChIKey
BVKHCVHYQNGCSC-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Cl)cc(c1)C(=O)C
Isomeric Smiles
O=C(c1cc(cc(c1)Cl)F)C
Calculated Properties
JChem
Acid pKa
15.713239
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
15.671394
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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