Molecule

ID:80922

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₁Cl₂N₂OP
Molecular Mass
491.348201
Exact Mass
490.07685529
Charge
0
InChI
InChI=1S/C27H21ClN2OP.ClH/c28-22-18-16-21(17-19-22)27-29-26(31-30-27)20-32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1
InChIKey
WFHFCQFDOCOOQL-UHFFFAOYSA-M
Canonic Smiles
Clc1ccc(cc1)c1noc(n1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
Isomeric Smiles
n1c(onc1c1ccc(cc1)Cl)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
Calculated Properties
JChem
Acid pKa
13.561289
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.327618
LogD (pH = 7.4)
7.3276176
Log P
7.327618
Molar Refractivity
142.0912
Polarizability
51.176662
Polar Surface Area
38.92
Rotatable Bonds
6
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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