Molecule

ID:46290

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrClN₂O₃
Molecular Mass
337.59746
Exact Mass
335.987632
Charge
0
InChI
InChI=1S/C11H13BrN2O3.ClH/c12-9-1-2-11(10(5-9)14(15)16)17-7-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6-7H2;1H
InChIKey
ZMOXERYIWCHIMH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])OCC1CNCC1.Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCC1CNCC1)Br)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0139147
LogD (pH = 7.4)
-0.85530466
Log P
2.2256584
Molar Refractivity
67.7433
Polarizability
25.788845
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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