Molecule

ID:55798

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClF₃N₃O₂
Molecular Mass
337.7253096
Exact Mass
337.08048908
Charge
0
InChI
InChI=1S/C13H14F3N3O2.ClH/c1-17-6-5-11-18-12(21-19-11)8-20-10-4-2-3-9(7-10)13(14,15)16;/h2-4,7,17H,5-6,8H2,1H3;1H
InChIKey
NSHNBMLTWPCAQQ-UHFFFAOYSA-N
Canonic Smiles
CNCCc1noc(n1)COc1cccc(c1)C(F)(F)F.Cl
Isomeric Smiles
n1oc(nc1CCNC)COc1cc(ccc1)C(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6999074
LogD (pH = 7.4)
0.5829931
Log P
2.553291
Molar Refractivity
70.5087
Polarizability
25.760334
Polar Surface Area
60.18
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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