Molecule

ID:21748

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₃
Molecular Mass
273.12312
Exact Mass
272.00480628
Charge
0
InChI
InChI=1S/C11H13BrO3/c1-6-4-9(12)5-7(2)10(6)15-8(3)11(13)14/h4-5,8H,1-3H3,(H,13,14)
InChIKey
BBGLAOVVZCRLDO-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1c(C)cc(cc1C)Br
Isomeric Smiles
c1(OC(C(=O)O)C)c(cc(cc1C)Br)C
Calculated Properties
JChem
Acid pKa
3.071223
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2606703
LogD (pH = 7.4)
0.19241612
Log P
3.6579175
Molar Refractivity
60.8049
Polarizability
23.459518
Polar Surface Area
46.53
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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