Molecule

ID:47904

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂
Molecular Mass
269.18078
Exact Mass
268.05751055
Charge
0
InChI
InChI=1S/C12H17BrN2/c1-9-4-6-15(7-5-9)12-3-2-10(13)8-11(12)14/h2-3,8-9H,4-7,14H2,1H3
InChIKey
QDEMLBHNAALEEV-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1N)Br
Isomeric Smiles
N1(c2c(cc(cc2)Br)N)CCC(CC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.096796
LogD (pH = 7.4)
3.1576674
Log P
3.1585016
Molar Refractivity
69.5004
Polarizability
25.648703
Polar Surface Area
29.26
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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