Molecule

ID:95907

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂F₃N₃O₃
Molecular Mass
370.1114296
Exact Mass
368.98948115
Charge
0
InChI
InChI=1S/C12H8Cl2F3N3O3/c13-9-10(14)20(5-18-9)6-22-11(21)19-7-1-3-8(4-2-7)23-12(15,16)17/h1-5H,6H2,(H,19,21)
InChIKey
QLURORHHEYVXSA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)OC(F)(F)F)OCn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)COC(=O)Nc1ccc(cc1)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
13.111741
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.420659
LogD (pH = 7.4)
4.4216504
Log P
4.4216638
Molar Refractivity
73.0369
Polarizability
28.494524
Polar Surface Area
65.38
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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