Molecule

ID:43611

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅F₃N₂O₅
Molecular Mass
324.2531096
Exact Mass
324.09330625
Charge
0
InChI
InChI=1S/C12H15F3N2O5/c1-5-20-8(18)6-7(12(13,14)15)16-9(21-6)17-10(19)22-11(2,3)4/h5H2,1-4H3,(H,16,17,19)
InChIKey
JAAIWTFENIJVER-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1oc(nc1C(F)(F)F)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(c(oc(n1)NC(=O)OC(C)(C)C)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.528641
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0543327
LogD (pH = 7.4)
3.0543025
Log P
3.0543332
Molar Refractivity
68.786
Polarizability
25.311056
Polar Surface Area
90.66
Rotatable Bonds
7
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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