Molecule

ID:5164

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆F₄N₄O₄S
Molecular Mass
482.4927528
Exact Mass
482.16108921
Charge
0
InChI
InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1
InChIKey
BJIKKEHGGYGGIX-HOTGVXAUSA-N
Canonic Smiles
NCC1(CC1)NC(=O)[C@H](CS(=O)(=O)N1CCOCC1)N[C@H](C(F)(F)F)c1ccc(cc1)F
Isomeric Smiles
c1(ccc(cc1)[C@H](N[C@H](C(=O)NC1(CC1)CN)CS(=O)(=O)N1CCOCC1)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
11.961167
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.8896055
LogD (pH = 7.4)
-1.7378118
Log P
0.06244882
Molar Refractivity
107.3317
Polarizability
42.285748
Polar Surface Area
113.76
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.8
LOG S
-2.93
Solubility (Water)
5.69e-01 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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