Molecule

ID:14012

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₆S
Molecular Mass
379.42744
Exact Mass
379.1089584
Charge
0
InChI
InChI=1S/C18H21NO6S/c1-12-4-7-14(8-5-12)26(22,23)19-15(11-18(20)21)13-6-9-16(24-2)17(10-13)25-3/h4-10,15,19H,11H2,1-3H3,(H,20,21)
InChIKey
JBDRPXUSKDZWCL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C(NS(=O)(=O)c1ccc(cc1)C)CC(=O)O
Isomeric Smiles
c1(C(NS(=O)(=O)c2ccc(cc2)C)CC(=O)O)cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
3.5073276
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.5156344
LogD (pH = 7.4)
-0.87335956
Log P
2.5002677
Molar Refractivity
96.147
Polarizability
38.089916
Polar Surface Area
101.93
Rotatable Bonds
7
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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