Molecule

ID:25722

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₃
Molecular Mass
259.09654
Exact Mass
257.98915621
Charge
0
InChI
InChI=1S/C10H11BrO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKey
NRDUHXQTTOHIJX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(cc1)Br)(C)C
Isomeric Smiles
C(C(=O)O)(Oc1ccc(Br)cc1)(C)C
Calculated Properties
JChem
Acid pKa
2.8211577
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.44139415
LogD (pH = 7.4)
-0.4285095
Log P
3.0638406
Molar Refractivity
55.4358
Polarizability
21.788778
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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