Molecule

ID:61992

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Cl₂F₃N₃O
Molecular Mass
360.2027296
Exact Mass
359.07790223
Charge
0
InChI
InChI=1S/C13H16F3N3O.2ClH/c1-8(20)18-6-9-7-19-12(11-3-2-4-17-11)5-10(9)13(14,15)16;;/h5,7,11,17H,2-4,6H2,1H3,(H,18,20);2*1H
InChIKey
GNYSUOCHRVADAD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCc1cnc(cc1C(F)(F)F)C1CCCN1.Cl.Cl
Isomeric Smiles
C(c1cc(ncc1CNC(=O)C)C1NCCC1)(F)(F)F.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.606203
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2844336
LogD (pH = 7.4)
-0.984973
Log P
0.8356114
Molar Refractivity
67.8041
Polarizability
25.47022
Polar Surface Area
54.02
Rotatable Bonds
4
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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