Molecule

ID:48298

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrN₃
Molecular Mass
270.16884
Exact Mass
269.05275953
Charge
0
InChI
InChI=1S/C11H16BrN3/c1-9-7-11(13-8-10(9)12)15-5-3-14(2)4-6-15/h7-8H,3-6H2,1-2H3
InChIKey
WCOZEBJJPANQBY-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ncc(c(c1)C)Br
Isomeric Smiles
c1(N2CCN(CC2)C)ncc(c(c1)C)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.57296526
LogD (pH = 7.4)
2.2335076
Log P
2.5873685
Molar Refractivity
67.3573
Polarizability
25.096846
Polar Surface Area
19.37
Rotatable Bonds
1
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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