Molecule

ID:75205

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆BrN₂O
Molecular Mass
332.21504
Exact Mass
331.04460014
Charge
0
InChI
InChI=1S/C16H16N2O.BrH/c1-17-12-18(15-10-6-5-9-14(15)17)11-16(19)13-7-3-2-4-8-13;/h2-10H,11-12H2,1H3;1H
InChIKey
GWQUFJRXKKJIJO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)C[N+]1CN(c2c1cccc2)C.[Br-]
Isomeric Smiles
N1(c2ccccc2[N+](C1)CC(=O)c1ccccc1)C.[Br-]
Calculated Properties
JChem
Acid pKa
15.87469
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3601315
LogD (pH = 7.4)
3.360132
Log P
3.360132
Molar Refractivity
87.9534
Polarizability
29.19366
Polar Surface Area
24.75
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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