Molecule

ID:29937

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClF₃N₃
Molecular Mass
227.6146696
Exact Mass
227.04370964
Charge
0
InChI
InChI=1S/C7H8F3N3.ClH/c8-7(9,10)5-4-13-2-1-11-3-6(13)12-5;/h4,11H,1-3H2;1H
InChIKey
WQJNJYFZTOYWPU-UHFFFAOYSA-N
Canonic Smiles
FC(c1cn2c(n1)CNCC2)(F)F.Cl
Isomeric Smiles
c12CNCCn1cc(n2)C(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.59028214
LogD (pH = 7.4)
0.687444
Log P
0.802141
Molar Refractivity
40.1172
Polarizability
14.708671
Polar Surface Area
29.85
Rotatable Bonds
1
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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