Molecule

ID:88053

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClS
Molecular Mass
261.56594
Exact Mass
259.90621087
Charge
0
InChI
InChI=1S/C9H6BrClS/c1-5-7-4-6(11)2-3-8(7)12-9(5)10/h2-4H,1H3
InChIKey
RWFPSUKDYYBMHU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(C)c(s2)Br
Isomeric Smiles
s1c(c(c2c1ccc(c2)Cl)C)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.9014854
LogD (pH = 7.4)
4.9014854
Log P
4.9014854
Molar Refractivity
56.0268
Polarizability
22.923058
Polar Surface Area
0.0
Rotatable Bonds
0
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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