Molecule

ID:44858

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrN₂O₃
Molecular Mass
331.20556
Exact Mass
330.05790448
Charge
0
InChI
InChI=1S/C13H19BrN2O3/c1-13(2,3)12(17)16-9-6-8(7-15-10(9)14)11(18-4)19-5/h6-7,11H,1-5H3,(H,16,17)
InChIKey
JHMUBDBYWXYWDS-UHFFFAOYSA-N
Canonic Smiles
COC(c1cnc(c(c1)NC(=O)C(C)(C)C)Br)OC
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)C(OC)OC
Calculated Properties
JChem
Acid pKa
11.654588
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.921772
LogD (pH = 7.4)
2.921751
Log P
2.9217741
Molar Refractivity
78.2797
Polarizability
29.671158
Polar Surface Area
60.45
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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