Molecule

ID:35593

General Information
Structure
Molecular Formula
C₁₄H₂₀BrNO
Molecular Mass
298.2187
Exact Mass
297.07282627
Charge
0
InChI
InChI=1S/C14H20BrNO/c1-4-10-8-7-9-11(5-2)13(10)16-14(17)12(15)6-3/h7-9,12H,4-6H2,1-3H3,(H,16,17)
InChIKey
MAESMPMXHGHIQV-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1c(CC)cccc1CC)Br
Isomeric Smiles
N(C(=O)C(Br)CC)c1c(cccc1CC)CC
Calculated Properties
JChem
Acid pKa
13.683958
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.941062
LogD (pH = 7.4)
4.941062
Log P
4.941062
Molar Refractivity
76.96
Polarizability
28.731382
Polar Surface Area
29.1
Rotatable Bonds
5
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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