Molecule

ID:4599

General Information
Structure
Molecular Formula
C₁₉H₁₈F₃NO₆S
Molecular Mass
445.4095296
Exact Mass
445.08069296
Charge
0
InChI
InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
InChIKey
FOSWRYKPHVPIDJ-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
Isomeric Smiles
C1C(C(=O)NO)(CCOC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.660623
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5051515
LogD (pH = 7.4)
2.4823627
Log P
2.5054498
Molar Refractivity
100.2138
Polarizability
38.938587
Polar Surface Area
101.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.36
LOG S
-4.0
Solubility (Water)
4.41e-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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