Molecule

ID:44029

General Information
Structure
MolImage
Molecular Formula
C₁₀H₄BrF₃N₂
Molecular Mass
289.0513696
Exact Mass
287.9509948
Charge
0
InChI
InChI=1S/C10H4BrF3N2/c11-8-4-16-9-2-7(10(12,13)14)5(3-15)1-6(8)9/h1-2,4,16H
InChIKey
BVMAIEYRGNKDNF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2c(Br)c[nH]c2cc1C(F)(F)F
Isomeric Smiles
c12c([nH]cc2Br)cc(C(F)(F)F)c(c1)C#N
Calculated Properties
JChem
Acid pKa
14.484459
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5747051
LogD (pH = 7.4)
3.5747051
Log P
3.5747051
Molar Refractivity
56.4626
Polarizability
21.45425
Polar Surface Area
39.58
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