Molecule

ID:45100

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrClOS
Molecular Mass
275.54946
Exact Mass
273.88547543
Charge
0
InChI
InChI=1S/C9H4BrClOS/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H
InChIKey
CYGRVPIAWAUVSU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(c2)C(=O)Cl
Isomeric Smiles
c1(sc2c(c1)ccc(c2)Br)C(=O)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9413753
LogD (pH = 7.4)
3.9413753
Log P
3.9413753
Molar Refractivity
57.9197
Polarizability
23.110386
Polar Surface Area
17.07
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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