Molecule

ID:63806

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀BrNO₃
Molecular Mass
306.1961
Exact Mass
305.06265551
Charge
0
InChI
InChI=1S/C12H20BrNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(15)8-13/h9H,4-8H2,1-3H3
InChIKey
HYRSGTXIVIMOOX-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
O(C(=O)N1CCC(C(=O)CBr)CC1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
17.44975
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.21589
LogD (pH = 7.4)
2.21589
Log P
2.21589
Molar Refractivity
69.3582
Polarizability
26.902636
Polar Surface Area
46.61
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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