Molecule

ID:80341

General Information
Structure
Molecular Formula
C₁₄H₁₁BrO₂S
Molecular Mass
323.20494
Exact Mass
321.96631259
Charge
0
InChI
InChI=1S/C14H11BrO2S/c1-18-13-5-3-12(4-6-13)17-14-7-2-11(15)8-10(14)9-16/h2-9H,1H3
InChIKey
PIVMTZFMZCZUIY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1Oc1ccc(cc1)SC
Isomeric Smiles
O=Cc1c(ccc(c1)Br)Oc1ccc(cc1)SC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.583005
LogD (pH = 7.4)
4.583005
Log P
4.583005
Molar Refractivity
79.2645
Polarizability
30.16254
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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