Molecule

ID:42362

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₃N₂O₄
Molecular Mass
306.2378296
Exact Mass
306.08274157
Charge
0
InChI
InChI=1S/C12H13F3N2O4/c1-21-11(18)3-2-6-16-9-5-4-8(12(13,14)15)7-10(9)17(19)20/h4-5,7,16H,2-3,6H2,1H3
InChIKey
ICGWUJJQMFOXOL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(cc(ccc1NCCCC(=O)OC)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.132628
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0634067
LogD (pH = 7.4)
3.063408
Log P
3.063408
Molar Refractivity
68.8541
Polarizability
24.728157
Polar Surface Area
81.47
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