Molecule

ID:35714

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄BrNO₃
Molecular Mass
358.27066
Exact Mass
357.09395563
Charge
0
InChI
InChI=1S/C16H24BrNO3/c1-4-13(17)16(19)18-10-9-12-7-8-14(20-5-2)15(11-12)21-6-3/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,18,19)
InChIKey
YMMQCCMNKOORRE-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(CCNC(=O)C(CC)Br)ccc1OCC
Isomeric Smiles
C(=O)(NCCc1cc(c(cc1)OCC)OCC)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.238723
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4189212
LogD (pH = 7.4)
3.4189205
Log P
3.4189212
Molar Refractivity
87.9084
Polarizability
33.99079
Polar Surface Area
47.56
Rotatable Bonds
9
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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