Molecule

ID:24003

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂BrN
Molecular Mass
260.21378
Exact Mass
259.09356171
Charge
0
InChI
InChI=1S/C12H21N.BrH/c1-13-8-12-5-9-2-10(6-12)4-11(3-9)7-12;/h9-11,13H,2-8H2,1H3;1H
InChIKey
LXOINMNIUXSCPN-UHFFFAOYSA-N
Canonic Smiles
CNCC12CC3CC(C2)CC(C1)C3.Br
Isomeric Smiles
C12(CC3CC(C1)CC(C2)C3)CNC.Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.0028387
LogD (pH = 7.4)
-0.67938197
Log P
2.2330112
Molar Refractivity
54.8779
Polarizability
22.19729
Polar Surface Area
12.03
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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