Molecule

ID:46150

General Information
Structure
Molecular Formula
C₁₅H₂₃BrClNO
Molecular Mass
348.70622
Exact Mass
347.06515404
Charge
0
InChI
InChI=1S/C15H22BrNO.ClH/c1-15(2,3)13-8-12(16)4-5-14(13)18-10-11-6-7-17-9-11;/h4-5,8,11,17H,6-7,9-10H2,1-3H3;1H
InChIKey
LNBDQILCLXPNCA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(C)(C)C)OCC1CNCC1.Cl
Isomeric Smiles
c1(C(C)(C)C)c(OCC2CNCC2)ccc(c1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5911574
LogD (pH = 7.4)
0.7497673
Log P
3.8307304
Molar Refractivity
79.0845
Polarizability
30.989511
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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