Molecule
ID:98237
General Information
Molecular Formula
C₁₀H₁₁F₆NO₄
Molecular Mass
323.1890592
Exact Mass
323.05922716
Charge
0
InChI
InChI=1S/C10H11F6NO4/c1-5(2)6(18)20-4-3-17-8(19)21-7(9(11,12)13)10(14,15)16/h7H,1,3-4H2,2H3,(H,17,19)
InChIKey
OPAIYWVSKJDTBK-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C(F)(F)F)C(F)(F)F)NCCOC(=O)C(=C)C
Isomeric Smiles
O(C(=O)C(=C)C)CCNC(=O)OC(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.083605
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9187384
LogD (pH = 7.4)
2.9109569
Log P
2.9188387
Molar Refractivity
56.0052
Polarizability
21.175627
Polar Surface Area
64.63
Rotatable Bonds
9
Lipinski's Rule of Five
true
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
No Data Available
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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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