Molecule

ID:100227

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClF₃N₃O₄
Molecular Mass
377.7030496
Exact Mass
377.03901819
Charge
0
InChI
InChI=1S/C14H11ClF3N3O4/c1-3-24-13(23)10-9(6(2)25-21-10)12(22)20-11-8(15)4-7(5-19-11)14(16,17)18/h4-5H,3H2,1-2H3,(H,19,20,22)
InChIKey
NRJYFBHLWFTWAT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1noc(c1C(=O)Nc1ncc(cc1Cl)C(F)(F)F)C
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Cl)NC(=O)c1c(C)onc1C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.1918583
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.02574
LogD (pH = 7.4)
2.6501992
Log P
3.034051
Molar Refractivity
83.5202
Polarizability
29.587942
Polar Surface Area
94.32
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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