Molecule

ID:43908

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₃
Molecular Mass
259.09654
Exact Mass
257.98915621
Charge
0
InChI
InChI=1S/C10H11BrO3/c1-13-10(12)8-3-2-4-9(7-8)14-6-5-11/h2-4,7H,5-6H2,1H3
InChIKey
CGGLKWTURIUCMN-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1cccc(c1)C(=O)OC
Isomeric Smiles
C(=O)(c1cc(OCCBr)ccc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6690366
LogD (pH = 7.4)
2.6690366
Log P
2.6690366
Molar Refractivity
56.8733
Polarizability
21.903324
Polar Surface Area
35.53
Rotatable Bonds
5
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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