Molecule

ID:48666

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrN₃O
Molecular Mass
286.16824
Exact Mass
285.04767415
Charge
0
InChI
InChI=1S/C11H16BrN3O/c12-10-1-2-11(13-9-10)15-5-3-14(4-6-15)7-8-16/h1-2,9,16H,3-8H2
InChIKey
WAPIGYYBSKBDAO-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cn1)Br
Isomeric Smiles
N1(c2ncc(cc2)Br)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.43650135
LogD (pH = 7.4)
1.1211165
Log P
1.383845
Molar Refractivity
68.6084
Polarizability
25.851118
Polar Surface Area
39.6
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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