Molecule

ID:100721

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₄O₂
Molecular Mass
272.1833896
Exact Mass
272.05211014
Charge
0
InChI
InChI=1S/C10H7F3N4O2/c11-10(12,13)7-3-1-6(2-4-7)9-14-16-17(15-9)5-8(18)19/h1-4H,5H2,(H,18,19)
InChIKey
NAQXZBNPFBYTDF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1(nnc(n1)c1ccc(cc1)C(F)(F)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3814971
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.485818
LogD (pH = 7.4)
-0.8599024
Log P
2.5932238
Molar Refractivity
80.6945
Polarizability
21.263224
Polar Surface Area
80.9
Rotatable Bonds
4
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