Molecule

ID:43933

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrO₂S
Molecular Mass
257.1038
Exact Mass
255.9193624
Charge
0
InChI
InChI=1S/C9H5BrO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
InChIKey
CKBBSFOOIOHLPC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(c2)C(=O)O
Isomeric Smiles
c1(sc2c(c1)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3226614
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2467172
LogD (pH = 7.4)
-0.0131561365
Log P
3.4080455
Molar Refractivity
54.0612
Polarizability
21.68461
Polar Surface Area
37.3
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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