Molecule

ID:12040

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀BrNO
Molecular Mass
346.2615
Exact Mass
345.07282627
Charge
0
InChI
InChI=1S/C18H20NO.BrH/c1-19(2)17-18(13-14-20-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12H,13-14H2,1-2H3;1H/q+1;/p-1
InChIKey
QJPXLCQSAFQCBD-UHFFFAOYSA-M
Canonic Smiles
C[N+](=C1OCCC1(c1ccccc1)c1ccccc1)C.[Br-]
Isomeric Smiles
C1C(C(=[N+](C)C)OC1)(c1ccccc1)c1ccccc1.[Br-]
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
0.2029645
LogD (pH = 7.4)
0.2029645
Log P
0.2029645
Molar Refractivity
103.4023
Polarizability
31.988974
Polar Surface Area
12.24
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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