Molecule
ID:99346
General Information
Molecular Formula
C₉H₂F₁₇NO₃
Molecular Mass
495.0899344
Exact Mass
494.97632267
Charge
0
InChI
InChI=1S/C9H2F17NO3/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19/h(H2,27,28)
InChIKey
LEBNQGASTHOFJF-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F
Isomeric Smiles
O(C(C(C(F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(OC(C(F)(F)F)(C(=O)N)F)(F)F)F
Calculated Properties
JChem
Acid pKa
2.9373834
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.8525257
LogD (pH = 7.4)
5.853078
Log P
5.57603
Molar Refractivity
53.7747
Polarizability
20.744667
Polar Surface Area
61.55
Rotatable Bonds
10
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
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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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