Molecule
ID:123238
General Information
Molecular Formula
C₉H₉ClFNO₂
Molecular Mass
217.6246632
Exact Mass
217.03058443
Charge
0
InChI
InChI=1S/C9H9ClFNO2/c10-5-1-2-7(11)6(3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
WIEOHPMBFBMOAD-UHFFFAOYSA-N
Canonic Smiles
NC(c1cc(Cl)ccc1F)CC(=O)O
Isomeric Smiles
c1(C(CC(=O)O)N)c(ccc(c1)Cl)F
Calculated Properties
JChem
Acid pKa
3.0018935
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6431852
LogD (pH = 7.4)
-0.6475206
Log P
-0.64255553
Molar Refractivity
50.0068
Polarizability
19.543364
Polar Surface Area
63.32
Rotatable Bonds
3
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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