Molecule

ID:37222

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrO₃
Molecular Mass
307.13934
Exact Mass
305.98915621
Charge
0
InChI
InChI=1S/C14H11BrO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
XXEHDADBNHDAIB-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)COc1ccccc1C(=O)O
Isomeric Smiles
c1cc(c(cc1)OCc1cc(ccc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7105575
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1777759
LogD (pH = 7.4)
0.6651939
Log P
3.9663832
Molar Refractivity
72.0128
Polarizability
27.557072
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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