Molecule

ID:97388

General Information
Structure
Molecular Formula
C₈F₁₅NO₃
Molecular Mass
443.066548
Exact Mass
442.96386617
Charge
0
InChI
InChI=1S/C8HF15O3.N/c9-2(1(24)25,6(16,17)18)26-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21;/h(H,24,25);/q;+1/p-1
InChIKey
ACIKVEVOCIHNFH-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(C(F)(F)F)(OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F.[N+]
Isomeric Smiles
O(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(=O)[O-])F.[N+]
Calculated Properties
JChem
Acid pKa
-5.369116
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8681171
LogD (pH = 7.4)
1.8681167
Log P
1.9541427
Molar Refractivity
55.3103
Polarizability
17.428394
Polar Surface Area
49.36
Rotatable Bonds
8
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