Molecule

ID:99743

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃N₃
Molecular Mass
201.1485496
Exact Mass
201.05138187
Charge
0
InChI
InChI=1S/C8H6F3N3/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H3,12,13,14)
InChIKey
CKIJAMRTNUPVAH-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]c2c(n1)cc(cc2)C(F)(F)F
Isomeric Smiles
[nH]1c2ccc(cc2nc1N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.476999
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.60463554
LogD (pH = 7.4)
1.4217651
Log P
1.9926765
Molar Refractivity
45.1159
Polarizability
16.887882
Polar Surface Area
54.7
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