Molecule

ID:81196

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄BrO₂PS
Molecular Mass
393.234621
Exact Mass
391.96354932
Charge
0
InChI
InChI=1S/C17H14BrO2PS/c18-13-11-16(22-12-13)17(19)21(20,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,17,19H
InChIKey
LVPZWRCUIUFONO-UHFFFAOYSA-N
Canonic Smiles
Brc1csc(c1)C(P(=O)(c1ccccc1)c1ccccc1)O
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(cs1)Br)O
Calculated Properties
JChem
Acid pKa
12.277717
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0772
LogD (pH = 7.4)
5.077194
Log P
5.0772
Molar Refractivity
93.5368
Polarizability
36.796303
Polar Surface Area
37.3
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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