Molecule

ID:44033

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁F₃N₂O₅
Molecular Mass
296.1999496
Exact Mass
296.06200612
Charge
0
InChI
InChI=1S/C10H11F3N2O5/c1-9(2,3)20-8(18)15-7-14-5(10(11,12)13)4(19-7)6(16)17/h1-3H3,(H,16,17)(H,14,15,18)
InChIKey
XMUFHYODMHXGON-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1oc(c(n1)C(F)(F)F)C(=O)O
Isomeric Smiles
c1(c(oc(n1)NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.8551388
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.24096756
LogD (pH = 7.4)
-1.1378554
Log P
2.3516312
Molar Refractivity
59.2683
Polarizability
21.556517
Polar Surface Area
101.66
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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