Molecule

ID:47068

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrClN₂O₃
Molecular Mass
351.62404
Exact Mass
350.00328206
Charge
0
InChI
InChI=1S/C12H15BrN2O3.ClH/c13-10-3-4-12(11(6-10)15(16)17)18-8-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7-8H2;1H
InChIKey
DXNUPYMSLPLEFW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])OCC1CCCNC1.Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCC1CNCCC1)Br)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5516602
LogD (pH = 7.4)
0.10592748
Log P
2.670227
Molar Refractivity
72.3443
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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