Molecule

ID:18913

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₄N₃
Molecular Mass
195.1176128
Exact Mass
195.04196006
Charge
0
InChI
InChI=1S/C6H5F4N3/c7-4-2(6(8,9)10)1-3(11)13-5(4)12/h1H,(H4,11,12,13)
InChIKey
PDGRIBPWQHTDEN-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c(c(c1)C(F)(F)F)F
Isomeric Smiles
c1(c(c(cc(n1)N)C(F)(F)F)F)N
Calculated Properties
JChem
Acid pKa
18.310732
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9780591
LogD (pH = 7.4)
1.3009619
Log P
1.307187
Molar Refractivity
40.119
Polarizability
13.033877
Polar Surface Area
64.93
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