Molecule

ID:8210

General Information
Structure
Molecular Formula
C₄H₄F₃NO
Molecular Mass
139.0758696
Exact Mass
139.02449841
Charge
0
InChI
InChI=1S/C4H4F3NO/c5-4(6,7)2-1-3(8)9/h1-2H,(H2,8,9)/b2-1+
InChIKey
UUJWVXVMQOGZID-OWOJBTEDSA-N
Canonic Smiles
NC(=O)/C=C/C(F)(F)F
Isomeric Smiles
O=C(/C=C/C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
12.514038
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.4770601
LogD (pH = 7.4)
0.47706965
Log P
0.47706676
Molar Refractivity
25.7196
Polarizability
8.817166
Polar Surface Area
43.09
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
暂无数据
点击上传数据
References
Bioactivity
Navigation