Molecule

ID:21775

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO₃
Molecular Mass
257.08066
Exact Mass
255.97350615
Charge
0
InChI
InChI=1S/C10H9BrO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h2-4,6H,1,5H2,(H,12,13)
InChIKey
YWAFFARJBVTYGN-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1ccc(cc1Br)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)OCC=C)Br)O
Calculated Properties
JChem
Acid pKa
4.2240314
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.677191
LogD (pH = 7.4)
-0.04380205
Log P
2.9731598
Molar Refractivity
56.5629
Polarizability
21.514952
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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