Molecule

ID:16527

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁F₃N₂O₂
Molecular Mass
248.2017496
Exact Mass
248.07726226
Charge
0
InChI
InChI=1S/C10H11F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h1-5H2,(H,16,17)
InChIKey
NOFFCWXIBYKMBU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c2c1CCCC2)C(F)(F)F
Isomeric Smiles
c12c(n(nc1C(F)(F)F)CC(=O)O)CCCC2
Calculated Properties
JChem
Acid pKa
3.605198
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4684735
LogD (pH = 7.4)
-0.9821975
Log P
2.3591359
Molar Refractivity
64.1614
Polarizability
19.262877
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