Molecule

ID:83263

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅Br₂ClNOPS
Molecular Mass
543.638961
Exact Mass
540.86672342
Charge
0
InChI
InChI=1S/C20H15Br2ClNOPS/c1-13-12-16(21)19(17(22)18(13)23)24-20(27)26(25,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H,1H3,(H,24,27)
InChIKey
MDCAYBGRIDOQJG-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(C)c(c(c1NC(=S)P(=O)(c1ccccc1)c1ccccc1)Br)Cl
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(c(c(cc1Br)C)Cl)Br
Calculated Properties
JChem
Acid pKa
5.074588
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.7248006
LogD (pH = 7.4)
6.718767
Log P
8.2617
Molar Refractivity
126.1717
Polarizability
48.520466
Polar Surface Area
29.1
Rotatable Bonds
4
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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