Molecule
ID:100491
General Information
Molecular Formula
C₉H₅F₂NO
Molecular Mass
181.1389064
Exact Mass
181.03392023
Charge
0
InChI
InChI=1S/C9H5F2NO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
InChIKey
IHOQJCDNMJJLME-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc(cc1F)F
Isomeric Smiles
N#CCC(=O)c1c(cc(cc1)F)F
Calculated Properties
JChem
Acid pKa
12.000685
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7664744
LogD (pH = 7.4)
1.7664636
Log P
1.7664745
Molar Refractivity
42.217
Polarizability
15.249579
Polar Surface Area
40.86
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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