Molecule

ID:12438

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇BrS₃
Molecular Mass
467.54878
Exact Mass
466.04582586
Charge
0
InChI
InChI=1S/C22H27BrS3/c1-2-3-4-5-6-7-8-9-11-17-16-20(18-12-10-15-24-18)26-22(17)19-13-14-21(23)25-19/h10,12-16H,2-9,11H2,1H3
InChIKey
LHZNRGNRMWICSY-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCc1cc(sc1c1ccc(s1)Br)c1cccs1
Isomeric Smiles
c1(ccc(s1)Br)c1c(cc(s1)c1cccs1)CCCCCCCCCC
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
10.045135
LogD (pH = 7.4)
10.045135
Log P
10.045135
Molar Refractivity
120.0171
Polarizability
49.23372
Polar Surface Area
0.0
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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