Molecule

ID:15612

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃NO
Molecular Mass
213.1559496
Exact Mass
213.04014848
Charge
0
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-6-4-7(5-15)14-9(6)8/h1-5,14H
InChIKey
LOKMFTVQOFAWJS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c([nH]1)c(ccc2)C(F)(F)F
Isomeric Smiles
c1ccc2c(c1C(F)(F)F)[nH]c(c2)C=O
Calculated Properties
JChem
Acid pKa
11.605038
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5823596
LogD (pH = 7.4)
2.582336
Log P
2.5823598
Molar Refractivity
49.5797
Polarizability
18.494652
Polar Surface Area
32.86
Rotatable Bonds
2
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