Molecule

ID:22023

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃N₂O₄
Molecular Mass
318.2485296
Exact Mass
318.08274157
Charge
0
InChI
InChI=1S/C13H13F3N2O4/c14-13(15,16)9-1-2-10(11(7-9)18(21)22)17-5-3-8(4-6-17)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
InChIKey
XBGKHDVIWHAVTQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)N1CCC(CC1)C(=O)O)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4303415
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9013391
LogD (pH = 7.4)
-0.4261821
Log P
2.972233
Molar Refractivity
72.1669
Polarizability
25.614546
Polar Surface Area
86.36
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