Molecule

ID:21919

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₃
Molecular Mass
273.12312
Exact Mass
272.00480628
Charge
0
InChI
InChI=1S/C11H13BrO3/c1-7(2)9-5-8(12)3-4-10(9)15-6-11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKey
UMZGGTFNPCNZAT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1C(C)C)Br
Isomeric Smiles
c1(c(OCC(=O)O)ccc(c1)Br)C(C)C
Calculated Properties
JChem
Acid pKa
3.0617254
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9013146
LogD (pH = 7.4)
-0.15947023
Log P
3.3073196
Molar Refractivity
60.4194
Polarizability
23.527325
Polar Surface Area
46.53
Rotatable Bonds
4
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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