Molecule

ID:59939

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃NO₅S
Molecular Mass
341.42252
Exact Mass
341.12969384
Charge
0
InChI
InChI=1S/C16H23NO5S/c1-22-13-5-7-14(8-6-13)23(20,21)17-12-16(11-15(18)19)9-3-2-4-10-16/h5-8,17H,2-4,9-12H2,1H3,(H,18,19)
InChIKey
LKPGVKUBDYVBHL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)NCC1(CCCCC1)CC(=O)O
Isomeric Smiles
S(=O)(=O)(NCC1(CC(=O)O)CCCCC1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.7347307
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.49663705
LogD (pH = 7.4)
-1.0295945
Log P
2.2618923
Molar Refractivity
85.9853
Polarizability
34.535347
Polar Surface Area
92.7
Rotatable Bonds
6
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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