Molecule

ID:21773

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrClO₃
Molecular Mass
295.55748
Exact Mass
293.96583392
Charge
0
InChI
InChI=1S/C10H11BrO3.ClH/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13;/h3-6H,1-2H3,(H,12,13);1H
InChIKey
OGVMEFGEEHWFBL-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1C(=O)O)Br)C.Cl
Isomeric Smiles
c1(c(OC(C)C)ccc(c1)Br)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.5576468
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0791029
LogD (pH = 7.4)
-0.34206182
Log P
3.0152931
Molar Refractivity
56.5676
Polarizability
21.764732
Polar Surface Area
46.53
Rotatable Bonds
3
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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