Molecule

ID:37342

General Information
Structure
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)5-6-13(14)20-9-10-3-2-4-12(16)7-10/h2-8H,9H2,1H3,(H,17,18)
InChIKey
GCENFXPJMGKQFH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OCc1cccc(c1)Br)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCc1cccc(c1)Br)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1328125
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4262457
LogD (pH = 7.4)
0.7306855
Log P
3.808712
Molar Refractivity
78.476
Polarizability
30.113525
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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