Molecule

ID:42577

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₂O
Molecular Mass
214.1440096
Exact Mass
214.03539745
Charge
0
InChI
InChI=1S/C9H5F3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
InChIKey
LOKVXDVFZJAQMR-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(nc2c1cccc2)C(F)(F)F
Isomeric Smiles
c1ccc2c(c1)c(=O)[nH]c(n2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.010605
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9045848
LogD (pH = 7.4)
1.8225297
Log P
1.9057691
Molar Refractivity
48.4001
Polarizability
16.340887
Polar Surface Area
41.46
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