Molecule

ID:79738

General Information
Structure
Molecular Formula
C₁₂H₁₅BrClNO
Molecular Mass
304.6106
Exact Mass
303.00255379
Charge
0
InChI
InChI=1S/C12H15BrNO.ClH/c1-14(2,3)9-8-12(15)10-4-6-11(13)7-5-10;/h4-9H,1-3H3;1H/q+1;/p-1
InChIKey
VMJBQQBBNQJEDE-UHFFFAOYSA-M
Canonic Smiles
O=C(c1ccc(cc1)Br)/C=C/[N+](C)(C)C.[Cl-]
Isomeric Smiles
[N+](/C=C/C(=O)c1ccc(cc1)Br)(C)(C)C.[Cl-]
Calculated Properties
JChem
Acid pKa
14.989257
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-1.5183626
LogD (pH = 7.4)
-1.5183628
Log P
-1.5183626
Molar Refractivity
78.3494
Polarizability
25.373945
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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