Molecule

ID:95306

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClF₃N₄O₃
Molecular Mass
430.8087296
Exact Mass
430.1019528
Charge
0
InChI
InChI=1S/C18H18F3N4O3.ClH/c19-18(20,21)14-4-5-15(16(12-14)25(27)28)23-8-10-24(11-9-23)17(26)13-22-6-2-1-3-7-22;/h1-7,12H,8-11,13H2;1H/q+1;/p-1
InChIKey
FSBRTEGLYLFVEJ-UHFFFAOYSA-M
Canonic Smiles
O=C(N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C[n+]1ccccc1.[Cl-]
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(F)(F)F)N1CCN(CC1)C(=O)C[n+]1ccccc1)[O-].[Cl-]
Calculated Properties
JChem
Acid pKa
19.469566
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.51333
LogD (pH = 7.4)
-1.5133297
Log P
-1.5133297
Molar Refractivity
97.6037
Polarizability
35.014374
Polar Surface Area
73.25
Rotatable Bonds
5
Lipinski's Rule of Five
true
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