Molecule
ID:99908
General Information
Molecular Formula
C₈H₆ClFO
Molecular Mass
172.5840432
Exact Mass
172.00912071
Charge
0
InChI
InChI=1S/C8H6ClFO/c1-5-3-2-4-6(7(5)10)8(9)11/h2-4H,1H3
InChIKey
NSTPTACIJICVFN-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cccc(c1F)C
Isomeric Smiles
ClC(=O)c1c(c(ccc1)C)F
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
15.584518
Polar Surface Area
17.07
Rotatable Bonds
1
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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