Molecule

ID:48296

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂
Molecular Mass
269.18078
Exact Mass
268.05751055
Charge
0
InChI
InChI=1S/C12H17BrN2/c1-9-4-3-5-15(8-9)12-6-10(2)11(13)7-14-12/h6-7,9H,3-5,8H2,1-2H3
InChIKey
UTPXLHLSARKHTK-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1ncc(c(c1)C)Br
Isomeric Smiles
c1(N2CC(CCC2)C)ncc(c(c1)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.625217
LogD (pH = 7.4)
3.9491603
Log P
3.9555879
Molar Refractivity
67.9208
Polarizability
25.39289
Polar Surface Area
16.13
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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