Molecule

ID:81679

General Information
Structure
MolImage
Molecular Formula
C₆H₄Br₂O₃S
Molecular Mass
315.96716
Exact Mass
313.82478899
Charge
0
InChI
InChI=1S/C6H4Br2O3S/c1-11-6(10)4-3(9)2(7)5(8)12-4/h9H,1H3
InChIKey
BRIPHJFDXWRHAV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(c(c1O)Br)Br
Isomeric Smiles
s1c(c(c(c1Br)Br)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.4249153
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.893277
LogD (pH = 7.4)
3.0856345
Log P
3.9395401
Molar Refractivity
51.3596
Polarizability
20.458973
Polar Surface Area
46.53
Rotatable Bonds
2
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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