Molecule

ID:48624

General Information
Structure
Molecular Formula
C₁₂H₁₇BrN₂
Molecular Mass
269.18078
Exact Mass
268.05751055
Charge
0
InChI
InChI=1S/C12H17BrN2/c1-9-7-11(13)8-14-12(9)15-6-4-3-5-10(15)2/h7-8,10H,3-6H2,1-2H3
InChIKey
TUBTXQSYOBRPMJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)N1CCCCC1C
Isomeric Smiles
c1(N2C(C)CCCC2)ncc(cc1C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8704858
LogD (pH = 7.4)
4.005147
Log P
4.0071898
Molar Refractivity
67.868
Polarizability
25.393269
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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