Molecule

ID:98273

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄F₃NO₄
Molecular Mass
257.2069696
Exact Mass
257.08749259
Charge
0
InChI
InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13-5(6(14)15)4-9(10,11)12/h5H,4H2,1-3H3,(H,13,16)(H,14,15)/t5-/m0/s1
InChIKey
UCUKFQMRNHNNQY-YFKPBYRVSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)CC(F)(F)F
Isomeric Smiles
FC(F)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7726257
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.24125524
LogD (pH = 7.4)
-1.819589
Log P
1.4882746
Molar Refractivity
50.5236
Polarizability
19.491362
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation