Molecule
ID:45079
General Information
Molecular Formula
C₁₂H₁₃F₃N₂O₂Si
Molecular Mass
302.3245296
Exact Mass
302.06983886
Charge
0
InChI
InChI=1S/C12H13F3N2O2Si/c1-20(2,3)5-4-8-6-11(17(18)19)9(7-10(8)16)12(13,14)15/h6-7H,16H2,1-3H3
InChIKey
NLWOLGFFXMWNAZ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(c(cc1C#C[Si](C)(C)C)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(c([N+](=O)[O-])cc(C#C[Si](C)(C)C)c(c1)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
18.065044
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.098999
LogD (pH = 7.4)
4.099
Log P
4.099
Molar Refractivity
64.2934
Polarizability
25.618439
Polar Surface Area
71.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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