Molecule

ID:11366

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈BrN₃O₃
Molecular Mass
380.23642
Exact Mass
379.05315345
Charge
0
InChI
InChI=1S/C16H17N3O3.BrH/c20-9-4-8-17-16-18-12-5-1-2-6-13(12)19(16)11-14(21)15-7-3-10-22-15;/h1-3,5-7,10,20H,4,8-9,11H2,(H,17,18);1H
InChIKey
REQHYQUFQRFEQC-UHFFFAOYSA-N
Canonic Smiles
OCCCNc1nc2c(n1CC(=O)c1ccco1)cccc2.Br
Isomeric Smiles
n1(c(nc2c1cccc2)NCCCO)CC(=O)c1occc1.Br
Calculated Properties
JChem
Acid pKa
13.430282
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.2568126
LogD (pH = 7.4)
1.2208847
Log P
1.3025349
Molar Refractivity
82.9826
Polarizability
32.1197
Polar Surface Area
80.29
Rotatable Bonds
7
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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