Molecule

ID:18566

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₃N₂O₂
Molecular Mass
208.1378896
Exact Mass
208.04596213
Charge
0
InChI
InChI=1S/C7H7F3N2O2/c1-4-2-5(7(8,9)10)11-12(4)3-6(13)14/h2H,3H2,1H3,(H,13,14)
InChIKey
RBHQAIFXLJIFFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(cc1C)C(F)(F)F
Isomeric Smiles
c1(nn(c(c1)C)CC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.2393627
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8990246
LogD (pH = 7.4)
-2.0961332
Log P
1.3423493
Molar Refractivity
51.7974
Polarizability
14.693819
Polar Surface Area
55.12
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