Molecule

ID:9190

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃NO
Molecular Mass
187.1186696
Exact Mass
187.02449841
Charge
0
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
InChIKey
XWHIXOMWXCHJPP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)C#N)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2604537
LogD (pH = 7.4)
3.2604537
Log P
3.2604537
Molar Refractivity
34.8499
Polarizability
14.149611
Polar Surface Area
33.02
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