Molecule

ID:40573

General Information
Structure
MolImage
Molecular Formula
C₆H₈F₃N₃OS
Molecular Mass
227.2074296
Exact Mass
227.03401755
Charge
0
InChI
InChI=1S/C6H8F3N3OS/c1-3(11-12-5(10)14)2-4(13)6(7,8)9/h2H2,1H3,(H3,10,12,14)/b11-3+
InChIKey
QIFOKILIASMLAC-QDEBKDIKSA-N
Canonic Smiles
C/C(=N\NC(=S)N)/CC(=O)C(F)(F)F
Isomeric Smiles
N(=C(\CC(=O)C(F)(F)F)/C)/NC(=S)N
Calculated Properties
JChem
Acid pKa
11.727105
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4399855
LogD (pH = 7.4)
1.4399946
Log P
1.4399986
Molar Refractivity
48.6908
Polarizability
17.809067
Polar Surface Area
67.48
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