Molecule

ID:99768

General Information
Structure
MolImage
Molecular Formula
C₅H₃F₃N₂O₂
Molecular Mass
180.0847296
Exact Mass
180.01466201
Charge
0
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChIKey
LMNPKIOZMGYQIU-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]cc1C(F)(F)F
Isomeric Smiles
[nH]1c(=O)[nH]c(=O)c(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.607246
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.098654196
LogD (pH = 7.4)
-0.30190808
Log P
-0.095313415
Molar Refractivity
31.2589
Polarizability
11.337861
Polar Surface Area
58.2
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
References
Bioactivity
Navigation