Molecule

ID:95145

General Information
Structure
Molecular Formula
C₈H₆ClFO
Molecular Mass
172.5840432
Exact Mass
172.00912071
Charge
0
InChI
InChI=1S/C8H6ClFO/c1-5-4-6(10)2-3-7(5)8(9)11/h2-4H,1H3
InChIKey
KZUXJRQQHJREGH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)C)C(=O)Cl
Isomeric Smiles
O=C(c1c(cc(cc1)F)C)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8202817
LogD (pH = 7.4)
2.8202817
Log P
2.8202817
Molar Refractivity
42.4303
Polarizability
15.581318
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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