Molecule

ID:121864

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BrN₃
Molecular Mass
298.222
Exact Mass
297.08405966
Charge
0
InChI
InChI=1S/C13H20N3.BrH/c1-2-6-14-13(5-1)15-7-11-16(12-8-15)9-3-4-10-16;/h1-2,5-6H,3-4,7-12H2;1H/q+1;/p-1
InChIKey
MZVXUPJIQIQYTI-UHFFFAOYSA-M
Canonic Smiles
c1ccc(nc1)N1CC[N+]2(CC1)CCCC2.[Br-]
Isomeric Smiles
N1(c2ncccc2)CC[N+]2(CC1)CCCC2.[Br-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-3.2449663
LogD (pH = 7.4)
-2.4845028
Log P
-2.4513447
Molar Refractivity
78.1479
Polarizability
25.310461
Polar Surface Area
16.13
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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