Molecule

ID:79740

General Information
Structure
Molecular Formula
C₁₅H₂₁BrClNO
Molecular Mass
346.69034
Exact Mass
345.04950398
Charge
0
InChI
InChI=1S/C15H21BrNO.ClH/c1-4-17(5-2,6-3)12-11-15(18)13-7-9-14(16)10-8-13;/h7-12H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKey
UTXVOLYWDGSZMQ-UHFFFAOYSA-M
Canonic Smiles
CC[N+](/C=C/C(=O)c1ccc(cc1)Br)(CC)CC.[Cl-]
Isomeric Smiles
[N+](/C=C/C(=O)c1ccc(cc1)Br)(CC)(CC)CC.[Cl-]
Calculated Properties
JChem
Acid pKa
14.981754
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.44793883
LogD (pH = 7.4)
-0.44793886
Log P
-0.44793883
Molar Refractivity
92.5952
Polarizability
30.863731
Polar Surface Area
17.07
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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