Molecule

ID:6217

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁F₃N₂O₄S
Molecular Mass
430.4412496
Exact Mass
430.11741282
Charge
0
InChI
InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1
InChIKey
SHEIQJGQDUYUBE-GOSISDBHSA-N
Canonic Smiles
CCN(S(=O)(=O)c1ccc(c(c1)C)NC(=O)C(C(F)(F)F)(O)C)c1ccccc1
Isomeric Smiles
c1(S(=O)(=O)N(c2ccccc2)CC)cc(c(cc1)NC(=O)C(C(F)(F)F)(C)O)C
Calculated Properties
JChem
Acid pKa
9.453478
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.575049
LogD (pH = 7.4)
3.5712788
Log P
3.5750973
Molar Refractivity
104.0506
Polarizability
39.169212
Polar Surface Area
86.71
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.17
LOG S
-4.77
Solubility (Water)
7.34e-03 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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