Molecule

ID:47066

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrClN₂O₃
Molecular Mass
337.59746
Exact Mass
335.987632
Charge
0
InChI
InChI=1S/C11H13BrN2O3.ClH/c12-8-3-4-11(10(6-8)14(15)16)17-9-2-1-5-13-7-9;/h3-4,6,9,13H,1-2,5,7H2;1H
InChIKey
WZRKKONNTWXWAY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])OC1CCCNC1.Cl
Isomeric Smiles
c1([N+](=O)[O-])c(OC2CNCCC2)ccc(c1)Br.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5215756
LogD (pH = 7.4)
0.68891865
Log P
2.6254725
Molar Refractivity
67.4043
Polarizability
25.788656
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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