Molecule

ID:2156

General Information
Structure
MolImage
Molecular Formula
C₆H₃Br₃O
Molecular Mass
330.79942
Exact Mass
327.77340072
Charge
0
InChI
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChIKey
BSWWXRFVMJHFBN-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(Br)c(c(c1)Br)O
Isomeric Smiles
Oc1c(Br)cc(Br)cc1Br
Calculated Properties
JChem
Acid pKa
6.340604
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9178724
LogD (pH = 7.4)
2.9175522
Log P
3.9759383
Molar Refractivity
50.9073
Polarizability
20.131115
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.2
LOG S
-3.78
Solubility (Water)
5.45e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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