Molecule

ID:96030

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₅BrF₆N₂S
Molecular Mass
533.3273192
Exact Mass
532.00435081
Charge
0
InChI
InChI=1S/C22H14F6N2S.BrH/c1-30-19(15-7-6-13-4-2-3-5-14(13)8-15)12-31-20(30)29-18-10-16(21(23,24)25)9-17(11-18)22(26,27)28;/h2-12H,1H3;1H
InChIKey
VQMYZYNAKSPMGF-UHFFFAOYSA-N
Canonic Smiles
C[n+]1c(scc1c1ccc2c(c1)cccc2)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1cc2ccccc2cc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.[Br-]
Calculated Properties
JChem
Acid pKa
8.173663
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0354855
LogD (pH = 7.4)
2.9705763
Log P
3.0363827
Molar Refractivity
118.4728
Polarizability
41.29421
Polar Surface Area
15.91
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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