Molecule

ID:32278

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BrN₂O₄
Molecular Mass
335.19426
Exact Mass
334.0528191
Charge
0
InChI
InChI=1S/C12H19BrN2O4/c1-2-3-6-19-11(17)7-9-12(18)14-4-5-15(9)10(16)8-13/h9H,2-8H2,1H3,(H,14,18)
InChIKey
PVYFGNZJHWIUOM-UHFFFAOYSA-N
Canonic Smiles
CCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)OCCCC)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.361363
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2598401
LogD (pH = 7.4)
0.25983968
Log P
0.2598401
Molar Refractivity
72.0025
Polarizability
28.252504
Polar Surface Area
75.71
Rotatable Bonds
7
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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