Molecule

ID:40276

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₃
Molecular Mass
273.12312
Exact Mass
272.00480628
Charge
0
InChI
InChI=1S/C11H13BrO3/c1-14-11(13)9-3-5-10(6-4-9)15-8-2-7-12/h3-6H,2,7-8H2,1H3
InChIKey
UXQAWAAALKEOIM-UHFFFAOYSA-N
Canonic Smiles
BrCCCOc1ccc(cc1)C(=O)OC
Isomeric Smiles
C(=O)(c1ccc(cc1)OCCCBr)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7289963
LogD (pH = 7.4)
2.7289963
Log P
2.7289963
Molar Refractivity
61.7387
Polarizability
23.71183
Polar Surface Area
35.53
Rotatable Bonds
6
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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