Molecule

ID:47067

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrClN₂O₃
Molecular Mass
337.59746
Exact Mass
335.987632
Charge
0
InChI
InChI=1S/C11H13BrN2O3.ClH/c12-8-1-2-11(10(7-8)14(15)16)17-9-3-5-13-6-4-9;/h1-2,7,9,13H,3-6H2;1H
InChIKey
XRAJBFIMQUUBOW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])OC1CCNCC1.Cl
Isomeric Smiles
c1([N+](=O)[O-])c(OC2CCNCC2)ccc(c1)Br.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.039329
LogD (pH = 7.4)
-0.19500957
Log P
2.1680696
Molar Refractivity
67.6251
Polarizability
25.788704
Polar Surface Area
67.08
Rotatable Bonds
3
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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