Molecule

ID:55900

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅ClF₃N₃O₂
Molecular Mass
373.7574096
Exact Mass
373.08048908
Charge
0
InChI
InChI=1S/C16H15ClF3N3O2/c1-2-25-15(24)11-8-21-23-13(16(18,19)20)7-12(22-14(11)23)9-3-5-10(17)6-4-9/h3-6,8,12-13,22H,2,7H2,1H3
InChIKey
CDKGELVMHVOXFC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc(cc1)Cl
Isomeric Smiles
c12n(C(C(F)(F)F)CC(N2)c2ccc(cc2)Cl)ncc1C(=O)OCC
Calculated Properties
JChem
Acid pKa
19.58648
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.2648864
LogD (pH = 7.4)
4.265041
Log P
4.265043
Molar Refractivity
98.2867
Polarizability
32.016605
Polar Surface Area
56.15
Rotatable Bonds
5
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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