Molecule

ID:41968

General Information
Structure
Molecular Formula
C₆H₃Br₂ClOS
Molecular Mass
318.41342
Exact Mass
315.7959874
Charge
0
InChI
InChI=1S/C6H3Br2ClOS/c7-3-2-11-6(5(3)8)4(10)1-9/h2H,1H2
InChIKey
DVHYHNZCCIEQQA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1scc(c1Br)Br
Isomeric Smiles
c1(c(c(cs1)Br)Br)C(=O)CCl
Calculated Properties
JChem
Acid pKa
13.683667
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5186238
LogD (pH = 7.4)
3.5186236
Log P
3.5186238
Molar Refractivity
53.3495
Polarizability
20.857021
Polar Surface Area
17.07
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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