Molecule

ID:22061

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClF₃N₂O₂
Molecular Mass
294.6575096
Exact Mass
294.03828991
Charge
0
InChI
InChI=1S/C11H10ClF3N2O2/c12-7-4-6(11(13,14)15)5-16-9(7)17-3-1-2-8(17)10(18)19/h4-5,8H,1-3H2,(H,18,19)
InChIKey
WXKOCGWNMDEHQU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)N1CCCC1C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.9957657
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.87915313
LogD (pH = 7.4)
-0.3834132
Log P
2.3295934
Molar Refractivity
62.7926
Polarizability
22.932419
Polar Surface Area
53.43
Rotatable Bonds
3
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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