Molecule

ID:4833

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈F₂N₂O
Molecular Mass
352.3772264
Exact Mass
352.13871965
Charge
0
InChI
InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1
InChIKey
JYKFWUXBFJJDTP-HXUWFJFHSA-N
Canonic Smiles
Fc1ccc(c(c1)C[C@H](c1ccc(cc1)c1cccc(c1)C(=O)N)N)F
Isomeric Smiles
c1c(c(cc(c1)F)C[C@H](c1ccc(cc1)c1cccc(c1)C(=O)N)N)F
Calculated Properties
JChem
Acid pKa
14.64005
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9660272
LogD (pH = 7.4)
1.8950173
Log P
3.9551852
Molar Refractivity
98.2166
Polarizability
38.122017
Polar Surface Area
69.11
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.42
LOG S
-5.48
Solubility (Water)
1.17e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation