Molecule

ID:48378

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClF₃N₂
Molecular Mass
276.6852896
Exact Mass
276.06411073
Charge
0
InChI
InChI=1S/C12H12ClF3N2/c1-3-5-18(6-4-2)11-10(13)7-9(8-17-11)12(14,15)16/h3-4,7-8H,1-2,5-6H2
InChIKey
DLDAMGPZOZEWBN-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ncc(cc1Cl)C(F)(F)F)CC=C
Isomeric Smiles
C(c1cc(c(nc1)N(CC=C)CC=C)Cl)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3986144
LogD (pH = 7.4)
4.4024186
Log P
4.4024677
Molar Refractivity
67.7471
Polarizability
24.155092
Polar Surface Area
16.13
Rotatable Bonds
6
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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