Molecule

ID:64609

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO₂S
Molecular Mass
246.08116
Exact Mass
244.91461137
Charge
0
InChI
InChI=1S/C7H4BrNO2S/c8-3-2-12-5-1-4(7(10)11)9-6(3)5/h1-2,9H,(H,10,11)
InChIKey
WQGQGYADKDKACG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)c(cs2)Br
Isomeric Smiles
c12[nH]c(cc1scc2Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7054408
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5113427
LogD (pH = 7.4)
-0.9983575
Log P
2.3048925
Molar Refractivity
48.7909
Polarizability
19.509344
Polar Surface Area
53.09
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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