Molecule

ID:51462

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClS
Molecular Mass
261.56594
Exact Mass
259.90621087
Charge
0
InChI
InChI=1S/C9H6BrClS/c10-5-8-4-6-3-7(11)1-2-9(6)12-8/h1-4H,5H2
InChIKey
VTQJFFDCDCIHAB-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc2c(s1)ccc(c2)Cl
Isomeric Smiles
s1c(cc2c1ccc(c2)Cl)CBr
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.358492
LogD (pH = 7.4)
4.358492
Log P
4.358492
Molar Refractivity
56.8374
Polarizability
22.869915
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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