Molecule

ID:96029

General Information
Structure
Molecular Formula
C₁₈H₁₂BrClF₆N₂S
Molecular Mass
517.7136992
Exact Mass
515.94972839
Charge
0
InChI
InChI=1S/C18H11ClF6N2S.BrH/c1-27-15(10-2-4-13(19)5-3-10)9-28-16(27)26-14-7-11(17(20,21)22)6-12(8-14)18(23,24)25;/h2-9H,1H3;1H
InChIKey
XXNXHKJMHHXMSV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc([n+]1C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.[Br-]
Calculated Properties
JChem
Acid pKa
8.175319
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6500568
LogD (pH = 7.4)
2.5853758
Log P
2.6509507
Molar Refractivity
106.8274
Polarizability
35.997593
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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