Molecule

ID:116924

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂
Molecular Mass
269.18078
Exact Mass
268.05751055
Charge
0
InChI
InChI=1S/C12H17BrN2/c1-2-15-8-7-14-12(9-15)10-3-5-11(13)6-4-10/h3-6,12,14H,2,7-9H2,1H3
InChIKey
XEEGRBYLTRRLJW-UHFFFAOYSA-N
Canonic Smiles
CCN1CCNC(C1)c1ccc(cc1)Br
Isomeric Smiles
N1(CC(NCC1)c1ccc(cc1)Br)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.51536024
LogD (pH = 7.4)
1.0737021
Log P
2.5640419
Molar Refractivity
67.3977
Polarizability
26.382847
Polar Surface Area
15.27
Rotatable Bonds
2
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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