Molecule

ID:20985

General Information
Structure
Molecular Formula
C₁₅H₁₇BrClNO
Molecular Mass
342.65858
Exact Mass
341.01820385
Charge
0
InChI
InChI=1S/C15H16BrNO.ClH/c16-13-3-1-12-10-15(4-2-11(12)9-13)18-14-5-7-17-8-6-14;/h1-4,9-10,14,17H,5-8H2;1H
InChIKey
WYFNVGVWDOWKNC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2)OC1CCNCC1.Cl
Isomeric Smiles
c12c(cc(cc2)Br)ccc(c1)OC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.01016342
LogD (pH = 7.4)
0.854482
Log P
3.2175622
Molar Refractivity
76.7506
Polarizability
31.161602
Polar Surface Area
21.26
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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