Molecule

ID:47069

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrClN₂O₃
Molecular Mass
351.62404
Exact Mass
350.00328206
Charge
0
InChI
InChI=1S/C12H15BrN2O3.ClH/c13-10-1-2-12(11(7-10)15(16)17)18-8-9-3-5-14-6-4-9;/h1-2,7,9,14H,3-6,8H2;1H
InChIKey
JQTYWXHCBKTPIZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])OCC1CCNCC1.Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCC1CCNCC1)Br)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6027506
LogD (pH = 7.4)
-0.14197978
Log P
2.6286702
Molar Refractivity
72.4431
Polarizability
27.600124
Polar Surface Area
67.08
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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