Molecule

ID:74879

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀BrOP
Molecular Mass
399.260661
Exact Mass
398.04351389
Charge
0
InChI
InChI=1S/C21H20OP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1
InChIKey
KZBWHCFTAAHIJJ-UHFFFAOYSA-M
Canonic Smiles
CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
Isomeric Smiles
[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)C.[Br-]
Calculated Properties
JChem
Acid pKa
18.218384
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.2278438
LogD (pH = 7.4)
4.2278438
Log P
4.2278438
Molar Refractivity
96.9553
Polarizability
38.132767
Polar Surface Area
17.07
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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