Molecule

ID:5231

General Information
Structure
Molecular Formula
C₂₂H₂₆F₃N₃O₄S
Molecular Mass
485.5197496
Exact Mass
485.15961199
Charge
0
InChI
InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1
InChIKey
DWWVPKCSDHDILN-OALUTQOASA-N
Canonic Smiles
NCC1(CC1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)N[C@H](C(F)(F)F)c1ccc(cc1)O
Isomeric Smiles
C([C@@H](N[C@H](C(=O)NC1(CC1)CN)CS(=O)(=O)Cc1ccccc1)c1ccc(cc1)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
9.564881
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.351545
LogD (pH = 7.4)
0.07710377
Log P
1.1625482
Molar Refractivity
116.6036
Polarizability
45.91777
Polar Surface Area
121.52
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.32
LOG S
-3.71
Solubility (Water)
9.44e-02 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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