Molecule

ID:71528

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClF₃NO₃
Molecular Mass
309.6688496
Exact Mass
309.03795556
Charge
0
InChI
InChI=1S/C12H11ClF3NO3/c13-8-5-4-7(12(14,15)16)6-9(8)17-10(18)2-1-3-11(19)20/h4-6H,1-3H2,(H,17,18)(H,19,20)
InChIKey
CIAMUHJMDCFJFT-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(ccc1Cl)C(F)(F)F)CCCC(=O)O
Isomeric Smiles
C(c1cc(c(cc1)Cl)NC(=O)CCCC(=O)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.6769552
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1412122
LogD (pH = 7.4)
-0.35233304
Log P
2.9622808
Molar Refractivity
67.1938
Polarizability
24.57174
Polar Surface Area
66.4
Rotatable Bonds
6
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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