Molecule

ID:83032

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₈Cl₂NO₂P
Molecular Mass
442.274281
Exact Mass
441.04522081
Charge
0
InChI
InChI=1S/C23H18Cl2NO2P/c24-20-14-13-17(16-21(20)25)26-23(22-12-7-15-28-22)29(27,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-16,23,26H
InChIKey
BFMUGRSKTCDICJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1Cl)NC(P(=O)(c1ccccc1)c1ccccc1)c1ccco1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccco1)Nc1ccc(c(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.88173
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.633
LogD (pH = 7.4)
6.6329985
Log P
6.633
Molar Refractivity
119.0151
Polarizability
46.11606
Polar Surface Area
42.24
Rotatable Bonds
6
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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