Molecule

ID:113507

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrKO₃
Molecular Mass
313.22936
Exact Mass
311.97633799
Charge
0
InChI
InChI=1S/C11H15BrO3.K/c1-9(2)10(3)4-5-11(9,8(14)15)6(12)7(10)13;/h6H,4-5H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKey
JHJQVNSAYNPBSP-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C12CCC(C2(C)C)(C(=O)C1Br)C.[K+]
Isomeric Smiles
C12(C(C(C(=O)C1Br)(CC2)C)(C)C)C(=O)[O-].[K+]
Calculated Properties
JChem
Acid pKa
3.5279155
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.90483284
LogD (pH = 7.4)
-0.49720532
Log P
2.869654
Molar Refractivity
68.8941
Polarizability
22.887035
Polar Surface Area
57.2
Rotatable Bonds
1
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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