Molecule

ID:28274

General Information
Structure
Molecular Formula
C₁₂H₁₆BrN
Molecular Mass
254.16614
Exact Mass
253.04661152
Charge
0
InChI
InChI=1S/C12H16BrN/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2
InChIKey
ILQFFXGIIWWTNH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)CN1CCCCC1
Isomeric Smiles
N1(Cc2ccc(Br)cc2)CCCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.4910485
LogD (pH = 7.4)
3.1490583
Log P
3.5337613
Molar Refractivity
64.3655
Polarizability
24.853952
Polar Surface Area
3.24
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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