Molecule

ID:4646

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈F₂N₄O₄S
Molecular Mass
458.5225264
Exact Mass
458.17993284
Charge
0
InChI
InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1
InChIKey
PTAHVQJZNFGPHN-MQPLHJKPSA-N
Canonic Smiles
F[C@H]1CCN(C1)C(=O)[C@H]([C@@H]([C@H]1ON[C@@H](N1)c1ccc(cc1F)S(=O)(=O)C)CC1CC1)N
Isomeric Smiles
[C@@H]([C@@H](C(=O)N1C[C@H](CC1)F)N)(CC1CC1)[C@@H]1N[C@H](NO1)c1ccc(cc1F)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.66944
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.9206723
LogD (pH = 7.4)
-0.2872896
Log P
0.72389424
Molar Refractivity
119.3072
Polarizability
44.04945
Polar Surface Area
113.76
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.38
LOG S
-2.85
Solubility (Water)
6.55e-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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