Molecule

ID:4941

General Information
Structure
Molecular Formula
C₁₄H₁₉FN₂O₅S
Molecular Mass
346.3744632
Exact Mass
346.09987094
Charge
0
InChI
InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1
InChIKey
LUCFRFDOOYLALP-CYBMUJFWSA-N
Canonic Smiles
ONC(=O)[C@@H](C1CCOCC1)NS(=O)(=O)c1ccc(c(c1)C)F
Isomeric Smiles
c1(cc(c(cc1)F)C)S(=O)(=O)N[C@@H](C(=O)NO)C1CCOCC1
Calculated Properties
JChem
Acid pKa
8.675498
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.7603922
LogD (pH = 7.4)
0.73846895
Log P
0.76067805
Molar Refractivity
81.0804
Polarizability
31.927246
Polar Surface Area
104.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.12
LOG S
-2.48
Solubility (Water)
1.16e+00 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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