Molecule

ID:37210

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrO₄
Molecular Mass
337.16532
Exact Mass
335.9997209
Charge
0
InChI
InChI=1S/C15H13BrO4/c1-19-14-8-11(15(17)18)4-7-13(14)20-9-10-2-5-12(16)6-3-10/h2-8H,9H2,1H3,(H,17,18)
InChIKey
GATMQUPWPCOCMJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OCc1ccc(cc1)Br)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCc1ccc(cc1)Br)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1328135
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4262464
LogD (pH = 7.4)
0.730686
Log P
3.808712
Molar Refractivity
78.476
Polarizability
30.113499
Polar Surface Area
55.76
Rotatable Bonds
5
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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