Molecule

ID:27462

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₇NO₂
Molecular Mass
331.1862424
Exact Mass
331.04432604
Charge
0
InChI
InChI=1S/C12H8F7NO2/c1-6(21)7-2-4-8(5-3-7)20-9(22)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3,(H,20,22)
InChIKey
OVWTXJDOKFSSMR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(C(F)(F)F)(F)F)(F)F)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
C(C(C(=O)Nc1ccc(C(=O)C)cc1)(F)F)(C(F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
11.122058
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3022168
LogD (pH = 7.4)
3.3021395
Log P
3.3022177
Molar Refractivity
61.67
Polarizability
21.822365
Polar Surface Area
46.17
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