Molecule

ID:21880

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrO₄
Molecular Mass
301.13322
Exact Mass
299.9997209
Charge
0
InChI
InChI=1S/C12H13BrO4/c13-10-6-8(12(14)15)3-4-11(10)17-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,15)
InChIKey
WOSBDIDLNRBELL-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCC1CCCO1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(OCC2OCCC2)cc1)Br)O
Calculated Properties
JChem
Acid pKa
4.225626
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3660358
LogD (pH = 7.4)
-0.35535818
Log P
2.660499
Molar Refractivity
65.6549
Polarizability
25.46095
Polar Surface Area
55.76
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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