Molecule

ID:21756

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₃
Molecular Mass
273.12312
Exact Mass
272.00480628
Charge
0
InChI
InChI=1S/C11H13BrO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
RCXOVWCSSBXAIH-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1C(=O)O)Br
Isomeric Smiles
c1(C(=O)O)c(ccc(c1)Br)OCCCC
Calculated Properties
JChem
Acid pKa
3.563507
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6352656
LogD (pH = 7.4)
0.21038009
Log P
3.565809
Molar Refractivity
61.2738
Polarizability
23.573559
Polar Surface Area
46.53
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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