Molecule

ID:6524

General Information
Structure
MolImage
Molecular Formula
C₄H₆F₃NO₂
Molecular Mass
157.0911496
Exact Mass
157.0350631
Charge
0
InChI
InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)
InChIKey
XRXQOEWWPPJVII-UHFFFAOYSA-N
Canonic Smiles
NC(C(F)(F)F)CC(=O)O
Isomeric Smiles
O=C(O)CC(C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
2.9699633
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1286368
LogD (pH = 7.4)
-3.2401707
Log P
-1.9310094
Molar Refractivity
25.8231
Polarizability
10.005999
Polar Surface Area
63.32
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