Molecule

ID:73146

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₃NO₇S₂
Molecular Mass
499.64062
Exact Mass
499.1698444
Charge
0
InChI
InChI=1S/C16H25NO4S.C7H8O3S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKey
RYVJQEZJUFRANT-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)[O-].CCOCC(COc1ccc(cc1)NC(=O)CC[S+](C)C)O
Isomeric Smiles
c1cc(ccc1NC(=O)CC[S+](C)C)OCC(O)COCC.c1cc(ccc1S(=O)(=O)[O-])C
Calculated Properties
JChem
Acid pKa
13.610572
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4901155
LogD (pH = 7.4)
0.49011526
Log P
0.4901155
Molar Refractivity
89.7314
Polarizability
35.35762
Polar Surface Area
67.79
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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