Molecule

ID:4145

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂FN₃O₂
Molecular Mass
355.4059832
Exact Mass
355.16960518
Charge
0
InChI
InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
InChIKey
OEVYDSSAPNIURZ-AEFFLSMTSA-N
Canonic Smiles
N[C@H](Cc1ccccc1F)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N
Isomeric Smiles
Fc1ccccc1C[C@@H](N)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N
Calculated Properties
JChem
Acid pKa
15.251781
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2574228
LogD (pH = 7.4)
0.17303061
Log P
1.5929086
Molar Refractivity
97.1469
Polarizability
37.523106
Polar Surface Area
89.42
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.35
LOG S
-3.84
Solubility (Water)
5.20e-02 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