Molecule

ID:5414

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆FN₃O₂
Molecular Mass
383.4591432
Exact Mass
383.20090531
Charge
0
InChI
InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
InChIKey
ANQHSFFUNMTTRS-MOPGFXCFSA-N
Canonic Smiles
N[C@H](Cc1ccccc1F)CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1
Isomeric Smiles
O=C(C[C@H](N)Cc1c(F)cccc1)N1[C@@H](CCC1)CNC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.987205
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.56318456
LogD (pH = 7.4)
0.8672617
Log P
2.2871518
Molar Refractivity
106.8479
Polarizability
40.99058
Polar Surface Area
75.43
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.05
LOG S
-4.2
Solubility (Water)
2.41e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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