Molecule

ID:10080

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃N₃O
Molecular Mass
205.1372496
Exact Mass
205.04629649
Charge
0
InChI
InChI=1S/C7H6F3N3O/c8-7(9,10)5-2-1-4(3-12-5)6(14)13-11/h1-3H,11H2,(H,13,14)
InChIKey
BZUUTXAGAJENNS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(nc1)C(F)(F)F
Isomeric Smiles
c1c(ncc(c1)C(=O)NN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.104112
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5727032
LogD (pH = 7.4)
0.5734268
Log P
0.5734368
Molar Refractivity
43.0653
Polarizability
15.129419
Polar Surface Area
68.01
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