Molecule

ID:85249

General Information
Structure
MolImage
Molecular Formula
C₉H₈Br₂O₂
Molecular Mass
307.96662
Exact Mass
305.8891035
Charge
0
InChI
InChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
InChIKey
FXJWTHBNVZNQQP-UHFFFAOYSA-N
Canonic Smiles
BrC(C(C(=O)O)Br)c1ccccc1
Isomeric Smiles
O=C(C(C(c1ccccc1)Br)Br)O
Calculated Properties
JChem
Acid pKa
2.6127112
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.54700077
LogD (pH = 7.4)
-0.16045243
Log P
3.345675
Molar Refractivity
56.7353
Polarizability
22.142412
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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