Molecule

ID:95311

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃ClF₃NO₅
Molecular Mass
451.7798296
Exact Mass
451.04343486
Charge
0
InChI
InChI=1S/C21H13ClF3NO5/c22-12-13-5-7-14(8-6-13)20(27)31-19-4-2-1-3-18(19)30-17-10-9-15(21(23,24)25)11-16(17)26(28)29/h1-11H,12H2
InChIKey
JFMLBJAVLIIHQR-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccc(cc1)C(=O)Oc1ccccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(F)(F)F)Oc1c(cccc1)OC(=O)c1ccc(cc1)CCl)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.5400434
LogD (pH = 7.4)
6.5400434
Log P
6.5400434
Molar Refractivity
107.267
Polarizability
39.563145
Polar Surface Area
81.35
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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