Molecule

ID:80816

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅O₂PS
Molecular Mass
314.338561
Exact Mass
314.05303735
Charge
0
InChI
InChI=1S/C17H15O2PS/c18-17(16-12-7-13-21-16)20(19,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17-18H
InChIKey
HLGUGUNOGBPMDU-UHFFFAOYSA-N
Canonic Smiles
OC(P(=O)(c1ccccc1)c1ccccc1)c1cccs1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1cccs1)O
Calculated Properties
JChem
Acid pKa
12.365985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2854
LogD (pH = 7.4)
4.285395
Log P
4.2854
Molar Refractivity
85.914
Polarizability
34.03548
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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