Molecule

ID:96317

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃BrClF₃N₂S
Molecular Mass
471.8058296
Exact Mass
470.04059409
Charge
0
InChI
InChI=1S/C18H22ClF3N2S.BrH/c1-16(2,3)14-10-25-15(24(14)17(4,5)6)23-13-9-11(18(20,21)22)7-8-12(13)19;/h7-10H,1-6H3;1H
InChIKey
GCASJSQMAZSWCR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Nc1scc([n+]1C(C)(C)C)C(C)(C)C)C(F)(F)F.[Br-]
Isomeric Smiles
[n+]1(c(scc1C(C)(C)C)Nc1cc(ccc1Cl)C(F)(F)F)C(C)(C)C.[Br-]
Calculated Properties
JChem
Acid pKa
6.8704505
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7072215
LogD (pH = 7.4)
2.1174612
Log P
2.7248926
Molar Refractivity
108.189
Polarizability
36.606716
Polar Surface Area
15.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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