Molecule

ID:21757

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrO₃
Molecular Mass
287.1497
Exact Mass
286.02045634
Charge
0
InChI
InChI=1S/C12H15BrO3/c1-12(2,3)8-4-5-10(9(13)6-8)16-7-11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKey
PJNXDLJWFAAMPA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1Br)C(C)(C)C
Isomeric Smiles
c1(cc(c(OCC(=O)O)cc1)Br)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.1039183
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2403684
LogD (pH = 7.4)
0.14649104
Log P
3.6073668
Molar Refractivity
64.8945
Polarizability
25.344856
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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