Molecule

ID:55025

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrN₂O₄
Molecular Mass
347.20496
Exact Mass
346.0528191
Charge
0
InChI
InChI=1S/C13H18N2O4.BrH/c1-17-12-8-10(14)2-3-11(12)19-9-13(16)15-4-6-18-7-5-15;/h2-3,8H,4-7,9,14H2,1H3;1H
InChIKey
CZZABRLNDNJQPV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1OCC(=O)N1CCOCC1.Br
Isomeric Smiles
C(=O)(N1CCOCC1)COc1c(cc(N)cc1)OC.Br
Calculated Properties
JChem
Acid pKa
16.539772
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.3163854
LogD (pH = 7.4)
-0.27173072
Log P
-0.2711303
Molar Refractivity
70.4595
Polarizability
26.934525
Polar Surface Area
74.02
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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