Molecule

ID:61823

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)3-2(4(11)12)1-9-10-3/h1H,(H,9,10)(H,11,12)
InChIKey
VHKMTORCXXPIFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]nc1C(F)(F)F
Isomeric Smiles
[nH]1nc(c(c1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.305416
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4475869
LogD (pH = 7.4)
-2.6763213
Log P
0.7328623
Molar Refractivity
32.8528
Polarizability
11.267825
Polar Surface Area
65.98
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
References
Bioactivity
Navigation