Molecule

ID:16600

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₃O₂
Molecular Mass
259.1846296
Exact Mass
259.05686117
Charge
0
InChI
InChI=1S/C10H8F3N3O2/c1-2-5-3-7(10(11,12)13)16-8(15-5)6(4-14-16)9(17)18/h3-4H,2H2,1H3,(H,17,18)
InChIKey
XSTFRVOFOXGPBI-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(n2c(n1)c(cn2)C(=O)O)C(F)(F)F
Isomeric Smiles
n12c(c(cn2)C(=O)O)nc(cc1C(F)(F)F)CC
Calculated Properties
JChem
Acid pKa
3.4663022
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.08510381
LogD (pH = 7.4)
-1.4452657
Log P
1.9403112
Molar Refractivity
66.0994
Polarizability
19.81152
Polar Surface Area
67.49
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