Molecule

ID:35063

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₅S
Molecular Mass
354.42128
Exact Mass
354.12494281
Charge
0
InChI
InChI=1S/C16H22N2O5S/c1-4-14(19)18-8-7-11-9-12(5-6-13(11)18)24(22,23)17-15(10(2)3)16(20)21/h5-6,9-10,15,17H,4,7-8H2,1-3H3,(H,20,21)
InChIKey
NHOZIGABWPZVID-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)NC(C(=O)O)C(C)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc2c(N(C(=O)CC)CC2)cc1
Calculated Properties
JChem
Acid pKa
3.138005
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.7559177
LogD (pH = 7.4)
-1.8769888
Log P
1.5793962
Molar Refractivity
88.6021
Polarizability
35.08249
Polar Surface Area
103.78
Rotatable Bonds
5
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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