Molecule

ID:22518

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₅S
Molecular Mass
313.36936
Exact Mass
313.09839371
Charge
0
InChI
InChI=1S/C14H19NO5S/c1-9-7-15(8-10(2)20-9)12-6-11(14(16)17)4-5-13(12)21(3,18)19/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)
InChIKey
KUHMXFFFEAEMPI-UHFFFAOYSA-N
Canonic Smiles
CC1OC(C)CN(C1)c1cc(ccc1S(=O)(=O)C)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)S(=O)(=O)C)N1CC(OC(C1)C)C)O
Calculated Properties
JChem
Acid pKa
4.2282104
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.098193265
LogD (pH = 7.4)
-1.8202338
Log P
1.1938307
Molar Refractivity
79.6585
Polarizability
30.870611
Polar Surface Area
83.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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