Molecule
ID:96251
General Information
Molecular Formula
C₁₈H₁₆F₆NO₃P
Molecular Mass
439.2887202
Exact Mass
439.07719933
Charge
0
InChI
InChI=1S/C18H16F6NO3P/c1-2-28-15(26)25-16(17(19,20)21,18(22,23)24)29(27,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,25,26)
InChIKey
KNWONAYBIUJACC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(P(=O)(c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.857468
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.9412346
LogD (pH = 7.4)
5.8238463
Log P
5.943
Molar Refractivity
92.7994
Polarizability
35.16228
Polar Surface Area
55.4
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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