Molecule

ID:80877

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆NO₂PS
Molecular Mass
341.363901
Exact Mass
341.06393639
Charge
0
InChI
InChI=1S/C18H16NO2PS/c20-22(16-9-3-1-4-10-16,17-11-5-2-6-12-17)18(23)19-14-15-8-7-13-21-15/h1-13H,14H2,(H,19,23)
InChIKey
CFKUHVICFCTHIV-UHFFFAOYSA-N
Canonic Smiles
S=C(P(=O)(c1ccccc1)c1ccccc1)NCc1ccco1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCc1ccco1
Calculated Properties
JChem
Acid pKa
10.634605
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.2595806
LogD (pH = 7.4)
4.259349
Log P
4.2596
Molar Refractivity
96.5252
Polarizability
38.06449
Polar Surface Area
42.24
Rotatable Bonds
5
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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