Molecule

ID:48626

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂
Molecular Mass
269.18078
Exact Mass
268.05751055
Charge
0
InChI
InChI=1S/C12H17BrN2/c1-9-3-5-15(6-4-9)12-10(2)7-11(13)8-14-12/h7-9H,3-6H2,1-2H3
InChIKey
GRQGKDNCPZYXNF-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ncc(cc1C)Br
Isomeric Smiles
c1(ncc(cc1C)Br)N1CCC(CC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7323892
LogD (pH = 7.4)
3.8754394
Log P
3.877634
Molar Refractivity
67.9978
Polarizability
25.393364
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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