Molecule

ID:96256

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉F₆N₄O₃PS
Molecular Mass
468.3548402
Exact Mass
468.08196744
Charge
0
InChI
InChI=1S/C14H19F6N4O3PS/c1-3-26-28(25,27-4-2)24-12(13(15,16)17,14(18,19)20)23-22-11(29)21-10-8-6-5-7-9-10/h5-9,23H,3-4H2,1-2H3,(H,24,25)(H2,21,22,29)
InChIKey
GWBVENURZZZPIO-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(NC(C(F)(F)F)(C(F)(F)F)NNC(=S)Nc1ccccc1)OCC
Isomeric Smiles
N(C(C(F)(F)F)(C(F)(F)F)NNC(=S)Nc1ccccc1)P(=O)(OCC)OCC
Calculated Properties
JChem
Acid pKa
8.21364
H Acceptors
2
H Donor
4
LogD (pH = 5.5)
4.090821
LogD (pH = 7.4)
4.0364456
Log P
4.091567
Molar Refractivity
109.7224
Polarizability
37.02491
Polar Surface Area
83.65
Rotatable Bonds
11
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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