Molecule

ID:53985

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉ClF₃N₃O₂
Molecular Mass
365.7784696
Exact Mass
365.1117892
Charge
0
InChI
InChI=1S/C15H19ClF3N3O2/c1-14(2,3)24-13(23)22-21-12(20-9-15(17,18)19)8-10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,20,21)(H,22,23)
InChIKey
WWXDXDDVULYFKG-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/Cc1ccc(cc1)Cl)\NCC(F)(F)F
Isomeric Smiles
C(N/C(=N\NC(=O)OC(C)(C)C)/Cc1ccc(cc1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.9592495
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7942464
LogD (pH = 7.4)
3.7839742
Log P
3.7944314
Molar Refractivity
84.6916
Polarizability
31.956678
Polar Surface Area
62.72
Rotatable Bonds
7
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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