Molecule

ID:65870

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNOS
Molecular Mass
230.08176
Exact Mass
228.91969675
Charge
0
InChI
InChI=1S/C7H4BrNOS/c8-5-3-9-7(10)4-1-2-11-6(4)5/h1-3H,(H,9,10)
InChIKey
IFGFCNNLXIUQIV-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c(=O)c2c1scc2
Isomeric Smiles
c12c(c(=O)[nH]cc1Br)ccs2
Calculated Properties
JChem
Acid pKa
11.552559
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5558819
LogD (pH = 7.4)
1.555855
Log P
1.5558821
Molar Refractivity
47.8599
Polarizability
17.559599
Polar Surface Area
29.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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