Molecule

ID:100699

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClFO
Molecular Mass
174.5999232
Exact Mass
174.02477078
Charge
0
InChI
InChI=1S/C8H8ClFO/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5,11H,3-4H2
InChIKey
ZLWGTYVDMGWYEM-UHFFFAOYSA-N
Canonic Smiles
OCCc1ccc(c(c1)Cl)F
Isomeric Smiles
OCCc1cc(c(cc1)F)Cl
Calculated Properties
JChem
Acid pKa
15.867098
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.241304
LogD (pH = 7.4)
2.241304
Log P
2.241304
Molar Refractivity
42.6501
Polarizability
16.172829
Polar Surface Area
20.23
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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