Molecule
ID:100486
General Information
Molecular Formula
C₉H₄Cl₂FNO
Molecular Mass
232.0385632
Exact Mass
230.96539733
Charge
0
InChI
InChI=1S/C9H4Cl2FNO/c10-5-1-2-6(12)8(9(5)11)7(14)3-4-13/h1-2H,3H2
InChIKey
YHSIIFAXBVGGTG-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1c(F)ccc(c1Cl)Cl
Isomeric Smiles
N#CCC(=O)c1c(c(ccc1F)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.34152
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8318613
LogD (pH = 7.4)
2.8318124
Log P
2.831862
Molar Refractivity
51.6102
Polarizability
19.410536
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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