Molecule

ID:78992

General Information
Structure
Molecular Formula
C₁₃H₁₀Br₂O₃
Molecular Mass
374.0247
Exact Mass
371.89966818
Charge
0
InChI
InChI=1S/C13H10Br2O3/c1-2-3-11(16)9-5-7-4-8(14)6-10(15)12(7)18-13(9)17/h4-6H,2-3H2,1H3
InChIKey
JOMXLHCIWLDDIM-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1cc2cc(Br)cc(c2oc1=O)Br
Isomeric Smiles
o1c(=O)c(cc2cc(cc(c12)Br)Br)C(=O)CCC
Calculated Properties
JChem
Acid pKa
19.611511
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.382838
LogD (pH = 7.4)
4.382838
Log P
4.382838
Molar Refractivity
75.6475
Polarizability
28.99234
Polar Surface Area
43.37
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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