Molecule

ID:94713

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₆N₂
Molecular Mass
254.1318792
Exact Mass
254.02786746
Charge
0
InChI
InChI=1S/C9H4F6N2/c10-8(11,12)5-1-4(3-16)2-6(7(5)17)9(13,14)15/h1-2H,17H2
InChIKey
LAOYKZXANJZURG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(c(c(c1)C(F)(F)F)N)C(F)(F)F
Isomeric Smiles
N#Cc1cc(c(c(c1)C(F)(F)F)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.430074
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.756113
LogD (pH = 7.4)
2.756113
Log P
2.756113
Molar Refractivity
48.4274
Polarizability
16.218214
Polar Surface Area
49.81
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