Molecule

ID:64952

General Information
Structure
Molecular Formula
C₉H₁₄F₃NO₅
Molecular Mass
273.2063696
Exact Mass
273.08240721
Charge
0
InChI
InChI=1S/C7H13NO3.C2HF3O2/c1-2-10-7(9)6-5-8-3-4-11-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)
InChIKey
FTIOJRCDISXDJP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.CCOC(=O)C1OCCNC1
Isomeric Smiles
C1CNCC(O1)C(=O)OCC.C(C(=O)O)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0903497
LogD (pH = 7.4)
-0.5119204
Log P
-0.21873732
Molar Refractivity
39.1155
Polarizability
15.927211
Polar Surface Area
47.56
Rotatable Bonds
4
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