Molecule
ID:78763
General Information
Molecular Formula
C₂₃H₂₁BrN₂O
Molecular Mass
421.32964
Exact Mass
420.0837253
Charge
0
InChI
InChI=1S/C23H21N2O.BrH/c26-23(19-6-2-1-3-7-19)17-25-14-12-18(13-15-25)10-11-20-16-24-22-9-5-4-8-21(20)22;/h1-9,12-16,24H,10-11,17H2;1H/q+1;/p-1
InChIKey
RVWBHWQSNGPKAI-UHFFFAOYSA-M
Canonic Smiles
O=C(c1ccccc1)C[n+]1ccc(cc1)CCc1c[nH]c2c1cccc2.[Br-]
Isomeric Smiles
[n+]1(ccc(cc1)CCc1c[nH]c2ccccc12)CC(=O)c1ccccc1.[Br-]
Calculated Properties
JChem
Acid pKa
15.13183
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.6795521
LogD (pH = 7.4)
0.6795521
Log P
0.6795521
Molar Refractivity
105.3829
Polarizability
41.409832
Polar Surface Area
36.74
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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