Molecule

ID:100213

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClF₃N₄
Molecular Mass
304.6986896
Exact Mass
304.07025874
Charge
0
InChI
InChI=1S/C12H12ClF3N4/c13-10-7-9(12(14,15)16)8-18-11(10)20-5-3-19(2-1-17)4-6-20/h7-8H,2-6H2
InChIKey
HBJBNURFHMVMRR-UHFFFAOYSA-N
Canonic Smiles
N#CCN1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Cl)N1CCN(CC#N)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3209045
LogD (pH = 7.4)
2.322993
Log P
2.3230197
Molar Refractivity
70.5357
Polarizability
25.429739
Polar Surface Area
43.16
Rotatable Bonds
3
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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