Molecule

ID:82308

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₁BrNP
Molecular Mass
458.329401
Exact Mass
457.05949831
Charge
0
InChI
InChI=1S/C26H21NP.BrH/c27-20-22-11-10-12-23(19-22)21-28(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-19H,21H2;1H/q+1;/p-1
InChIKey
UEHKXNVFXVKCBS-UHFFFAOYSA-M
Canonic Smiles
N#Cc1cccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
Isomeric Smiles
[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1cccc(c1)C#N.[Br-]
Calculated Properties
JChem
Acid pKa
16.551235
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.20836
LogD (pH = 7.4)
6.20836
Log P
6.20836
Molar Refractivity
117.5554
Polarizability
45.85455
Polar Surface Area
23.79
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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