Molecule

ID:83253

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆Br₂NOPS
Molecular Mass
509.193901
Exact Mass
506.90569577
Charge
0
InChI
InChI=1S/C20H16Br2NOPS/c1-14-12-17(21)19(18(22)13-14)23-20(26)25(24,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3,(H,23,26)
InChIKey
FIBLKDTZBFMKNR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c(c(c1)Br)NC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(cc1Br)C)Br
Calculated Properties
JChem
Acid pKa
5.1564617
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.2602344
LogD (pH = 7.4)
6.214895
Log P
7.7437
Molar Refractivity
121.3669
Polarizability
46.5658
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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