Molecule

ID:10863

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂BrN₃O₂
Molecular Mass
356.25808
Exact Mass
355.08953896
Charge
0
InChI
InChI=1S/C15H21N3O2.BrH/c1-15(2,3)13(20)10-18-12-7-5-4-6-11(12)17-14(18)16-8-9-19;/h4-7,19H,8-10H2,1-3H3,(H,16,17);1H
InChIKey
NPBJCSCYVUEOLQ-UHFFFAOYSA-N
Canonic Smiles
OCCNc1nc2c(n1CC(=O)C(C)(C)C)cccc2.Br
Isomeric Smiles
n1(c(nc2c1cccc2)NCCO)CC(=O)C(C)(C)C.Br
Calculated Properties
JChem
Acid pKa
15.582141
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5174475
LogD (pH = 7.4)
2.477388
Log P
2.5572515
Molar Refractivity
79.1627
Polarizability
31.200293
Polar Surface Area
67.15
Rotatable Bonds
6
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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