Molecule

ID:57714

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNOS
Molecular Mass
230.08176
Exact Mass
228.91969675
Charge
0
InChI
InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKey
HECJMTPEVWQFCY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(=O)[nH]2
Isomeric Smiles
c1(=O)sc2c([nH]1)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
11.24223
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7582664
LogD (pH = 7.4)
2.7582078
Log P
2.7582672
Molar Refractivity
50.3303
Polarizability
18.597738
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
No Data Available
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Molecule Details
References
Bioactivity
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