Molecule

ID:61477

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₄
Molecular Mass
228.1738896
Exact Mass
228.0622809
Charge
0
InChI
InChI=1S/C9H7F3N4/c10-9(11,12)7-2-1-5-6(15-7)3-4-14-8(5)16-13/h1-4H,13H2,(H,14,16)
InChIKey
IUGJAKZOWJXVNR-UHFFFAOYSA-N
Canonic Smiles
NNc1nccc2c1ccc(n2)C(F)(F)F
Isomeric Smiles
c1(ccc2c(n1)ccnc2NN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.23682
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.80229056
LogD (pH = 7.4)
1.8619765
Log P
2.163027
Molar Refractivity
53.4443
Polarizability
19.699594
Polar Surface Area
63.83
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