Molecule
ID:100019
General Information
Molecular Formula
C₈H₈ClFO
Molecular Mass
174.5999232
Exact Mass
174.02477078
Charge
0
InChI
InChI=1S/C8H8ClFO/c1-2-11-6-3-4-8(10)7(9)5-6/h3-5H,2H2,1H3
InChIKey
FBCRDQDDPKYKBM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)Cl)F
Isomeric Smiles
O(c1cc(c(cc1)F)Cl)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9191291
LogD (pH = 7.4)
2.9191291
Log P
2.9191291
Molar Refractivity
42.291
Polarizability
16.302858
Polar Surface Area
9.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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