Molecule

ID:21774

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)9-6-8(13)4-5-10(9)16-7-11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKey
GCBNGPDJYUPSBS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1C(C)(C)C)Br
Isomeric Smiles
c1(C(C)(C)C)c(OCC(=O)O)ccc(c1)Br
Calculated Properties
JChem
Acid pKa
3.1623166
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2947564
LogD (pH = 7.4)
0.15552787
Log P
3.6073668
Molar Refractivity
64.8945
Polarizability
25.33908
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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