Molecule

ID:53863

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClS
Molecular Mass
261.56594
Exact Mass
259.90621087
Charge
0
InChI
InChI=1S/C9H6BrClS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5H2
InChIKey
SUAZHKPEAOIZCR-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc2c(s1)ccc(c2)Br
Isomeric Smiles
c1(ccc2c(c1)cc(s2)CCl)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.3377047
LogD (pH = 7.4)
4.3377047
Log P
4.3377047
Molar Refractivity
56.6719
Polarizability
22.917118
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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