Molecule

ID:65824

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrO₄
Molecular Mass
313.14392
Exact Mass
311.9997209
Charge
0
InChI
InChI=1S/C13H13BrO4/c14-10-3-1-9(2-4-10)12(11(15)16)7-13(8-12)17-5-6-18-13/h1-4H,5-8H2,(H,15,16)
InChIKey
FJCAREVMNSGSFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CC2(C1)OCCO2)c1ccc(cc1)Br
Isomeric Smiles
c1c(ccc(c1)C1(C(=O)O)CC2(C1)OCCO2)Br
Calculated Properties
JChem
Acid pKa
3.2653363
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.32481414
LogD (pH = 7.4)
-0.8927022
Log P
2.5405126
Molar Refractivity
67.7537
Polarizability
26.605513
Polar Surface Area
55.76
Rotatable Bonds
2
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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