Molecule

ID:51133

General Information
Structure
Molecular Formula
C₁₀H₅F₃N₂
Molecular Mass
210.1553096
Exact Mass
210.04048283
Charge
0
InChI
InChI=1S/C10H5F3N2/c1-2-6-3-8(10(11,12)13)4-7(5-14)9(6)15/h1,3-4H,15H2
InChIKey
OWGLZSBACPBEQK-UHFFFAOYSA-N
Canonic Smiles
C#Cc1cc(cc(c1N)C#N)C(F)(F)F
Isomeric Smiles
C(c1cc(c(c(C#C)c1)N)C#N)(F)(F)F
Calculated Properties
JChem
Acid pKa
18.184666
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0290759
LogD (pH = 7.4)
2.0290995
Log P
2.0291
Molar Refractivity
47.626
Polarizability
17.058558
Polar Surface Area
49.81
Rotatable Bonds
1
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