Molecule

ID:5821

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁F₂N₃O₇S
Molecular Mass
461.4370464
Exact Mass
461.10682747
Charge
0
InChI
InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1
InChIKey
YKWHKILAGONYKL-HNNXBMFYSA-N
Canonic Smiles
N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)OC(=O)N1CCOCC1
Isomeric Smiles
c1(c(cccc1)CS(=O)(=O)C[C@@H](C(=O)NCC#N)OC(=O)N1CCOCC1)OC(F)F
Calculated Properties
JChem
Acid pKa
6.9546757
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.22734635
LogD (pH = 7.4)
-0.6726275
Log P
-0.21409844
Molar Refractivity
101.6392
Polarizability
40.062206
Polar Surface Area
135.03
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.95
LOG S
-3.16
Solubility (Water)
3.20e-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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