Molecule

ID:95745

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉ClF₃N₃O
Molecular Mass
385.8111696
Exact Mass
385.11687458
Charge
0
InChI
InChI=1S/C18H19ClF3N3O/c1-17(2,3)11-5-7-12(8-6-11)23-14(26)10-9-13-15(18(20,21)22)24-25(4)16(13)19/h5-10H,1-4H3,(H,23,26)
InChIKey
MLGOEJCOTKRHMH-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C(C)(C)C)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
n1c(c(c(n1C)Cl)/C=C/C(=O)Nc1ccc(cc1)C(C)(C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.867837
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1260586
LogD (pH = 7.4)
5.1260586
Log P
5.1260586
Molar Refractivity
109.3141
Polarizability
35.353466
Polar Surface Area
46.92
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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