Molecule

ID:77276

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrOS
Molecular Mass
255.13098
Exact Mass
253.94009784
Charge
0
InChI
InChI=1S/C10H7BrOS/c1-6(12)9-5-13-10-3-2-7(11)4-8(9)10/h2-5H,1H3
InChIKey
IRGMTUHYELTYEG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cs2)C(=O)C
Isomeric Smiles
s1cc(c2cc(ccc12)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
15.39058
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1756709
LogD (pH = 7.4)
3.1756709
Log P
3.1756709
Molar Refractivity
57.4237
Polarizability
22.98047
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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