Molecule

ID:90110

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)16-11(14)9-7-8(15-4)5-6-10(9)13/h5-7H,1-4H3
InChIKey
JNNMFVKQTXPGQD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)OC(C)(C)C)Br
Isomeric Smiles
Brc1ccc(cc1C(=O)OC(C)(C)C)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6417637
LogD (pH = 7.4)
3.6417637
Log P
3.6417637
Molar Refractivity
65.9749
Polarizability
25.621157
Polar Surface Area
35.53
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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