Molecule

ID:5719

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₅FN₄O₂
Molecular Mass
444.5007032
Exact Mass
444.19615428
Charge
0
InChI
InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)
InChIKey
HIUFYIOMUILESI-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)c(CCc1ccncc1)c[nH]2
Isomeric Smiles
Fc1cc(cc(c1)C(=O)Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
11.251605
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.181641
LogD (pH = 7.4)
4.507568
Log P
4.514828
Molar Refractivity
128.5788
Polarizability
48.475094
Polar Surface Area
70.25
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.34
LOG S
-4.94
Solubility (Water)
5.06e-03 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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