Molecule

ID:96184

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈Cl₂F₃N₅O₂S
Molecular Mass
450.2225296
Exact Mass
448.97278554
Charge
0
InChI
InChI=1S/C15H8Cl2F3N5O2S/c16-9-3-7(4-10(17)6-9)13-22-23-14(24(13)21)28-12-2-1-8(15(18,19)20)5-11(12)25(26)27/h1-6H,21H2
InChIKey
KTGRBZFRUDOHJQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)cc(c1)c1nnc(n1N)Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
n1(c(nnc1c1cc(cc(c1)Cl)Cl)Sc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.852379
LogD (pH = 7.4)
4.8524165
Log P
4.852417
Molar Refractivity
115.2908
Polarizability
37.31884
Polar Surface Area
102.55
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