Molecule
ID:117126
General Information
Molecular Formula
C₁₂H₁₀F₃NO
Molecular Mass
241.2091096
Exact Mass
241.07144861
Charge
0
InChI
InChI=1S/C12H10F3NO/c13-12(14,15)10-3-1-8(2-4-10)7-9-5-6-16-11(9)17/h1-4,7H,5-6H2,(H,16,17)/b9-7+
InChIKey
FHSYOTAYRALNBW-VQHVLOKHSA-N
Canonic Smiles
FC(c1ccc(cc1)/C=C/1\CCNC1=O)(F)F
Isomeric Smiles
C(c1ccc(/C=C\2/C(=O)NCC2)cc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
12.452256
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3526545
LogD (pH = 7.4)
2.3526819
Log P
2.3526857
Molar Refractivity
58.378
Polarizability
20.959211
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...