Molecule

ID:100002

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄Cl₂F₃N₃
Molecular Mass
364.1929696
Exact Mass
363.05168748
Charge
0
InChI
InChI=1S/C15H14Cl2F3N3/c16-12-3-1-10(2-4-12)8-21-5-6-22-14-13(17)7-11(9-23-14)15(18,19)20/h1-4,7,9,21H,5-6,8H2,(H,22,23)
InChIKey
IHMOAQIHUVXNAP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CNCCNc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
Clc1ccc(cc1)CNCCNc1c(cc(cn1)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
18.431791
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1969681
LogD (pH = 7.4)
2.6103625
Log P
4.2688165
Molar Refractivity
87.3287
Polarizability
32.123714
Polar Surface Area
36.95
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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