Molecule
ID:121925
General Information
Molecular Formula
C₉H₈Br₂O₂
Molecular Mass
307.96662
Exact Mass
305.8891035
Charge
0
InChI
InChI=1S/C9H8Br2O2/c1-2-8(12)6-3-5(10)4-7(11)9(6)13/h3-4,13H,2H2,1H3
InChIKey
SZHDDFCJUTYETK-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cc(Br)cc(c1O)Br
Isomeric Smiles
c1(c(c(cc(c1)Br)Br)O)C(=O)CC
Calculated Properties
JChem
Acid pKa
8.357153
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1147714
LogD (pH = 7.4)
4.0703073
Log P
4.1153693
Molar Refractivity
58.3142
Polarizability
22.436142
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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