Molecule

ID:59506

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrN
Molecular Mass
254.16614
Exact Mass
253.04661152
Charge
0
InChI
InChI=1S/C12H16BrN/c13-12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2
InChIKey
YHPWAILJEPQMRO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1CN1CCCCC1
Isomeric Smiles
c1(CN2CCCCC2)c(Br)cccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.2270339
LogD (pH = 7.4)
2.9645567
Log P
3.5337613
Molar Refractivity
64.3655
Polarizability
24.854815
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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