Molecule

ID:6333

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₅FN₄O₂
Molecular Mass
444.5007032
Exact Mass
444.19615428
Charge
0
InChI
InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
InChIKey
CPFBZMFUCGHBAP-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)n(CCc1ccncc1)cc2
Isomeric Smiles
Fc1cc(cc(c1)C(=O)Nc1ccc2ccn(CCc3ccncc3)c2c1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
11.350994
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9446402
LogD (pH = 7.4)
4.2100163
Log P
4.215276
Molar Refractivity
128.5049
Polarizability
48.47216
Polar Surface Area
59.39
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.92
LOG S
-5.1
Solubility (Water)
3.51e-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