Molecule

ID:58360

General Information
Structure
Molecular Formula
C₁₂H₁₁ClFNO
Molecular Mass
239.6732432
Exact Mass
239.05131988
Charge
0
InChI
InChI=1S/C12H11ClFNO/c13-11-7-9(4-5-12(11)14)15-8-2-1-3-10(16)6-8/h4-7,15H,1-3H2
InChIKey
BAWQODJRPRIEJH-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1)Nc1ccc(c(c1)Cl)F
Isomeric Smiles
C1CCC(=CC1=O)Nc1cc(c(cc1)F)Cl
Calculated Properties
JChem
Acid pKa
17.240917
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8403118
LogD (pH = 7.4)
2.840312
Log P
2.840312
Molar Refractivity
64.3987
Polarizability
23.214771
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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