Molecule

ID:67057

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀BrN₃O₂
Molecular Mass
366.2529
Exact Mass
365.0738889
Charge
0
InChI
InChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-13(17)10-12(14)11-18/h4-5,10H,6-9H2,1-3H3
InChIKey
LAYUEAVZGYNCJR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)ccc1N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CCN(CC1)c1c(cc(cc1)Br)C#N)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.453402
LogD (pH = 7.4)
3.4534032
Log P
3.4534032
Molar Refractivity
89.5815
Polarizability
33.86061
Polar Surface Area
56.57
Rotatable Bonds
3
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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