Molecule

ID:5265

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆F₃N₃O₄S
Molecular Mass
449.4876496
Exact Mass
449.15961199
Charge
0
InChI
InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
InChIKey
YJFULAYRAKPBCY-DYVFJYSZSA-N
Canonic Smiles
C[C@@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C(F)(F)F)(O)C)CC1(CC1)C(=O)N
Isomeric Smiles
O=C(C1(CC1)CN1C[C@H](N(CC1)S(=O)(=O)c1ccc(C(C(F)(F)F)(C)O)cc1)C)N
Calculated Properties
JChem
Acid pKa
10.632664
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.28758022
LogD (pH = 7.4)
1.1693604
Log P
1.3617417
Molar Refractivity
104.9321
Polarizability
40.83688
Polar Surface Area
103.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.94
LOG S
-3.36
Solubility (Water)
1.94e-01 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