Molecule

ID:84688

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄BrNO
Molecular Mass
328.20316
Exact Mass
327.02587607
Charge
0
InChI
InChI=1S/C17H14NO.BrH/c19-17(15-7-2-1-3-8-15)13-18-11-10-14-6-4-5-9-16(14)12-18;/h1-12H,13H2;1H/q+1;/p-1
InChIKey
ULPONTPMGPNKNZ-UHFFFAOYSA-M
Canonic Smiles
O=C(c1ccccc1)C[n+]1ccc2c(c1)cccc2.[Br-]
Isomeric Smiles
[n+]1(cc2ccccc2cc1)CC(=O)c1ccccc1.[Br-]
Calculated Properties
JChem
Acid pKa
15.073037
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.96609586
LogD (pH = 7.4)
-0.96609586
Log P
-0.96609586
Molar Refractivity
76.4084
Polarizability
30.605413
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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