Molecule
ID:100641
General Information
Molecular Formula
C₂₁H₁₄FNO
Molecular Mass
315.3403632
Exact Mass
315.10594229
Charge
0
InChI
InChI=1S/C21H14FNO/c22-19-12-10-18(11-13-19)21(24)17-8-6-16(7-9-17)20(14-23)15-4-2-1-3-5-15/h1-13,20H
InChIKey
QJMRRCCYVJFYLS-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1)c1ccc(cc1)C(=O)c1ccc(cc1)F
Isomeric Smiles
O=C(c1ccc(cc1)C(c1ccccc1)C#N)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
12.957127
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.9477882
LogD (pH = 7.4)
4.947787
Log P
4.9477882
Molar Refractivity
91.8063
Polarizability
34.738834
Polar Surface Area
40.86
Rotatable Bonds
4
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...