Molecule

ID:96299

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇BrF₆N₂S
Molecular Mass
463.2789992
Exact Mass
462.02000087
Charge
0
InChI
InChI=1S/C16H16F6N2S.BrH/c1-14(2,3)12-8-25-13(24(12)4)23-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22;/h5-8H,1-4H3;1H
InChIKey
IDVFMOUODGFNFU-UHFFFAOYSA-N
Canonic Smiles
C[n+]1c(scc1C(C)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Br-]
Isomeric Smiles
[n+]1(c(scc1C(C)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.[Br-]
Calculated Properties
JChem
Acid pKa
8.289466
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9440495
LogD (pH = 7.4)
1.8934168
Log P
1.9447368
Molar Refractivity
95.5523
Polarizability
30.603867
Polar Surface Area
15.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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