Molecule

ID:55147

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BrClNO
Molecular Mass
294.61578
Exact Mass
293.01820385
Charge
0
InChI
InChI=1S/C11H16BrNO.ClH/c1-3-4-9-5-6-10(12)11(13-9)7-8(2)14;/h3,6,9,11,13H,1,4-5,7H2,2H3;1H
InChIKey
DDSKDUWPOQRQRT-UHFFFAOYSA-N
Canonic Smiles
C=CCC1CC=C(C(N1)CC(=O)C)Br.Cl
Isomeric Smiles
C1C(NC(C(=C1)Br)CC(=O)C)CC=C.Cl
Calculated Properties
JChem
Acid pKa
18.177702
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6614603
LogD (pH = 7.4)
1.0484563
Log P
2.0370111
Molar Refractivity
62.9254
Polarizability
24.043133
Polar Surface Area
29.1
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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