Molecule

ID:100401

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅ClF₃N₃
Molecular Mass
329.7479096
Exact Mass
329.09065984
Charge
0
InChI
InChI=1S/C15H15ClF3N3/c16-11-4-1-3-10-12(22-7-2-5-20-6-8-22)9-13(15(17,18)19)21-14(10)11/h1,3-4,9,20H,2,5-8H2
InChIKey
HLGYKCYPLDZBCH-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1nc(cc2N1CCNCCC1)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1c(ccc2)Cl)N1CCCNCC1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.44058576
LogD (pH = 7.4)
1.4383999
Log P
3.6307192
Molar Refractivity
80.4352
Polarizability
30.98205
Polar Surface Area
28.16
Rotatable Bonds
2
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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