Molecule

ID:34974

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂F₃NO₂
Molecular Mass
307.2671896
Exact Mass
307.08201329
Charge
0
InChI
InChI=1S/C16H12F3NO2/c17-16(18,19)12-8-4-5-9-13(12)20-15(22)10-14(21)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,22)
InChIKey
BNRFXWSJKVJVOF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1C(F)(F)F)CC(=O)c1ccccc1
Isomeric Smiles
C(c1c(NC(=O)CC(=O)c2ccccc2)cccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
11.326173
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7352715
LogD (pH = 7.4)
3.735221
Log P
3.7352722
Molar Refractivity
77.0559
Polarizability
27.773462
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