Molecule

ID:74868

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂BrOP
Molecular Mass
449.319341
Exact Mass
448.05916395
Charge
0
InChI
InChI=1S/C25H21OP.BrH/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19H,20H2;1H
InChIKey
FKKZGQXMWVGPMH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
Isomeric Smiles
[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1c(cccc1)O.[Br-]
Calculated Properties
JChem
Acid pKa
9.072299
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.048583
LogD (pH = 7.4)
6.039617
Log P
6.048699
Molar Refractivity
113.8147
Polarizability
44.609795
Polar Surface Area
20.23
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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