Molecule

ID:4680

General Information
Structure
Molecular Formula
C₂₁H₂₄FN₃O₂
Molecular Mass
369.4325632
Exact Mass
369.18525524
Charge
0
InChI
InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
InChIKey
JGZSVYZIJHGHMA-MOPGFXCFSA-N
Canonic Smiles
Fc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
Isomeric Smiles
c1c(CNC(=O)[C@H]2N(C(=O)[C@H](N)Cc3ccccc3)CCC2)cc(F)cc1
Calculated Properties
JChem
Acid pKa
14.666671
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.046889205
LogD (pH = 7.4)
1.6210117
Log P
2.09767
Molar Refractivity
101.6507
Polarizability
39.36447
Polar Surface Area
75.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.78
LOG S
-3.92
Solubility (Water)
4.45e-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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