Molecule

ID:7173

General Information
Structure
Molecular Formula
C₈H₆ClFO₂
Molecular Mass
188.5834432
Exact Mass
188.00403533
Charge
0
InChI
InChI=1S/C8H6ClFO2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
NOKLOLLCDCEFAK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(Cl)ccc1F
Isomeric Smiles
c1(c(ccc(c1)Cl)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.2660074
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.14267704
LogD (pH = 7.4)
-1.0753406
Log P
2.3577406
Molar Refractivity
42.3868
Polarizability
16.206926
Polar Surface Area
37.3
Rotatable Bonds
2
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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