Molecule

ID:46893

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃BrClNO
Molecular Mass
348.70622
Exact Mass
347.06515404
Charge
0
InChI
InChI=1S/C15H22BrNO.ClH/c1-11(2)14-8-13(16)5-6-15(14)18-10-12-4-3-7-17-9-12;/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3;1H
InChIKey
YMGRCQGFRXGDBH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(C)C)OCC1CCCNC1.Cl
Isomeric Smiles
c1(c(OCC2CNCCC2)ccc(c1)Br)C(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7533648
LogD (pH = 7.4)
1.4109521
Log P
3.975252
Molar Refractivity
79.2104
Polarizability
30.99028
Polar Surface Area
21.26
Rotatable Bonds
4
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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