Molecule

ID:32284

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁BrN₂O₄
Molecular Mass
349.22084
Exact Mass
348.06846916
Charge
0
InChI
InChI=1S/C13H21BrN2O4/c1-2-3-4-7-20-12(18)8-10-13(19)15-5-6-16(10)11(17)9-14/h10H,2-9H2,1H3,(H,15,19)
InChIKey
TVHUDMZCPUKKNR-UHFFFAOYSA-N
Canonic Smiles
CCCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)OCCCCC)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.273572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.70440876
LogD (pH = 7.4)
0.7044082
Log P
0.70440876
Molar Refractivity
76.6035
Polarizability
30.056303
Polar Surface Area
75.71
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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