Molecule

ID:7518

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClFO
Molecular Mass
172.5840432
Exact Mass
172.00912071
Charge
0
InChI
InChI=1S/C8H6ClFO/c1-5-2-3-6(8(9)11)4-7(5)10/h2-4H,1H3
InChIKey
DPWCZSXNEGNALT-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccc(c(c1)F)C
Isomeric Smiles
c1c(c(cc(c1)C(=O)Cl)F)C
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
15.582377
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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