Molecule

ID:80144

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈BrNO
Molecular Mass
380.27772
Exact Mass
379.0571762
Charge
0
InChI
InChI=1S/C21H18NO.BrH/c1-15-5-4-10-22(13-15)14-21(23)17-8-9-20-18(12-17)11-16-6-2-3-7-19(16)20;/h2-10,12-13H,11,14H2,1H3;1H/q+1;/p-1
InChIKey
NDRDUQGKNKFVAH-UHFFFAOYSA-M
Canonic Smiles
Cc1ccc[n+](c1)CC(=O)c1ccc2c(c1)Cc1c2cccc1.[Br-]
Isomeric Smiles
[n+]1(cccc(c1)C)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
Calculated Properties
JChem
Acid pKa
15.053813
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.32362235
LogD (pH = 7.4)
0.32362235
Log P
0.32362235
Molar Refractivity
93.8148
Polarizability
36.841934
Polar Surface Area
20.95
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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