Molecule

ID:96393

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀Cl₃F₃N₂O
Molecular Mass
397.6069096
Exact Mass
395.98108065
Charge
0
InChI
InChI=1S/C15H10Cl3F3N2O/c16-10(13(17)18)14(24)23-6-5-8-7-3-1-2-4-9(7)22-11(8)12(23)15(19,20)21/h1-4,12,22H,5-6H2
InChIKey
CLPFNCOZDOTYBD-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)N1CCc2c(C1C(F)(F)F)[nH]c1c2cccc1)Cl)Cl
Isomeric Smiles
N1(C(c2c(c3c(cccc3)[nH]2)CC1)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
15.081628
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1146255
LogD (pH = 7.4)
4.1146255
Log P
4.1146255
Molar Refractivity
98.1044
Polarizability
33.624237
Polar Surface Area
36.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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