Molecule

ID:14504

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₃N₃O₃
Molecular Mass
301.2213096
Exact Mass
301.06742586
Charge
0
InChI
InChI=1S/C12H10F3N3O3/c13-12(14,15)9-4-6(8-2-1-3-21-8)16-10-5-7(11(19)20)17-18(9)10/h1-3,5-6,9,16H,4H2,(H,19,20)
InChIKey
HTGYRHUXRYMVAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)NC(CC2C(F)(F)F)c1ccco1
Isomeric Smiles
n12c(NC(CC1C(F)(F)F)c1ccco1)cc(n2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.916028
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.16110687
LogD (pH = 7.4)
-1.4524566
Log P
1.7543932
Molar Refractivity
75.9831
Polarizability
23.333763
Polar Surface Area
80.29
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