Molecule

ID:90085

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO₅
Molecular Mass
289.07946
Exact Mass
287.96333539
Charge
0
InChI
InChI=1S/C10H9BrO5/c1-13-6-3-5(10(12)14-2)7(11)9-8(6)15-4-16-9/h3H,4H2,1-2H3
InChIKey
LBTTXOWOLNELBG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(OC)c2c(c1Br)OCO2
Isomeric Smiles
O=C(c1c(c2c(c(c1)OC)OCO2)Br)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2110376
LogD (pH = 7.4)
2.2110376
Log P
2.2110376
Molar Refractivity
57.9362
Polarizability
22.841131
Polar Surface Area
53.99
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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