Molecule

ID:86242

General Information
Structure
MolImage
Molecular Formula
C₉H₈Br₂O₃
Molecular Mass
323.96602
Exact Mass
321.88401812
Charge
0
InChI
InChI=1S/C9H8Br2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)
InChIKey
RYXMOITYFVDWIR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cc(Br)c(c(c1)Br)O
Isomeric Smiles
O=C(CCc1cc(c(c(c1)Br)O)Br)O
Calculated Properties
JChem
Acid pKa
2.5138245
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.38909104
LogD (pH = 7.4)
-0.9376557
Log P
3.2895026
Molar Refractivity
59.1931
Polarizability
23.039745
Polar Surface Area
57.53
Rotatable Bonds
3
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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