Molecule

ID:10077

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃NO₃
Molecular Mass
247.1706296
Exact Mass
247.04562778
Charge
0
InChI
InChI=1S/C10H8F3NO3/c1-17-9(16)4-7(15)6-2-3-8(14-5-6)10(11,12)13/h2-3,5H,4H2,1H3
InChIKey
YXRIRKKHNGRGRZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1ccc(nc1)C(F)(F)F
Isomeric Smiles
c1c(ncc(c1)C(=O)CC(=O)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.4175844
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6098267
LogD (pH = 7.4)
1.3229883
Log P
1.6150422
Molar Refractivity
51.0188
Polarizability
19.043606
Polar Surface Area
56.26
Rotatable Bonds
5
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