Molecule

ID:40745

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃N₂
Molecular Mass
240.2243496
Exact Mass
240.08743302
Charge
0
InChI
InChI=1S/C12H11F3N2/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)12(13,14)15/h3-6,8H,1-2H3/b10-8+
InChIKey
BGTHQANSTMIOOQ-CSKARUKUSA-N
Canonic Smiles
N#C/C(=C\N(C)C)/c1cccc(c1)C(F)(F)F
Isomeric Smiles
C(=C\N(C)C)(/c1cc(ccc1)C(F)(F)F)\C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.884385
LogD (pH = 7.4)
2.8914433
Log P
2.891534
Molar Refractivity
60.401
Polarizability
21.405632
Polar Surface Area
27.03
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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