Molecule

ID:77127

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrS
Molecular Mass
241.14746
Exact Mass
239.96083329
Charge
0
InChI
InChI=1S/C10H9BrS/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-5H,6H2,1H3
InChIKey
VJAFXWSYMNJXKK-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc2c(s1)ccc(c2)C
Isomeric Smiles
s1c2c(cc(cc2)C)cc1CBr
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.267869
LogD (pH = 7.4)
4.267869
Log P
4.267869
Molar Refractivity
57.0738
Polarizability
22.685581
Polar Surface Area
0.0
Rotatable Bonds
1
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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