Molecule

ID:53886

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrClN₂S
Molecular Mass
275.55276
Exact Mass
273.89670882
Charge
0
InChI
InChI=1S/C8H4BrClN2S/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H
InChIKey
ZRTQOXAJYWTSKB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nsc(n1)Cl
Isomeric Smiles
c1(c2ccc(cc2)Br)nsc(n1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2266226
LogD (pH = 7.4)
4.226623
Log P
4.226623
Molar Refractivity
69.1395
Polarizability
22.440184
Polar Surface Area
25.78
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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