Molecule

ID:97711

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅F₃N₂OS
Molecular Mass
270.2304096
Exact Mass
270.00746845
Charge
0
InChI
InChI=1S/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)
InChIKey
UBBGOCKMIMCHLZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(cc1C(F)(F)F)c1cccs1
Isomeric Smiles
s1cccc1c1nc(c(c(c1)C(F)(F)F)C#N)O
Calculated Properties
JChem
Acid pKa
9.447325
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5905857
LogD (pH = 7.4)
3.5868163
Log P
3.590634
Molar Refractivity
59.5449
Polarizability
22.660748
Polar Surface Area
56.91
Rotatable Bonds
2
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