Molecule

ID:32287

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁BrN₂O₄
Molecular Mass
349.22084
Exact Mass
348.06846916
Charge
0
InChI
InChI=1S/C13H21BrN2O4/c1-9(2)3-6-20-12(18)7-10-13(19)15-4-5-16(10)11(17)8-14/h9-10H,3-8H2,1-2H3,(H,15,19)
InChIKey
UNFKLQWGVMFZPJ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)N1CCNC(=O)C1CC(=O)OCCC(C)C
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)OCCC(C)C)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.434588
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5468592
LogD (pH = 7.4)
0.54685885
Log P
0.5468592
Molar Refractivity
76.5511
Polarizability
30.056303
Polar Surface Area
75.71
Rotatable Bonds
7
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
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References
Bioactivity
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