Molecule

ID:44834

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-2-6(12-4-5)3-7(13)14/h1-2,4H,3H2,(H,13,14)
InChIKey
SWGQZRJBHQWQTL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cn1)C(F)(F)F
Isomeric Smiles
c1(ccc(cn1)C(F)(F)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.8090017
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5034232
LogD (pH = 7.4)
-1.7627915
Log P
0.96848744
Molar Refractivity
40.8104
Polarizability
15.068945
Polar Surface Area
50.19
Rotatable Bonds
3
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