Molecule

ID:113274

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₅S
Molecular Mass
326.36812
Exact Mass
326.09364269
Charge
0
InChI
InChI=1S/C14H18N2O5S/c1-10(17)15-12-4-6-13(7-5-12)22(20,21)16-8-2-3-11(9-16)14(18)19/h4-7,11H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)
InChIKey
XSHYXBVTNCEQGF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)O
Isomeric Smiles
S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(NC(=O)C)cc1
Calculated Properties
JChem
Acid pKa
3.4216936
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5734582
LogD (pH = 7.4)
-2.9039726
Log P
0.49335718
Molar Refractivity
81.1002
Polarizability
31.432894
Polar Surface Area
103.78
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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