Molecule

ID:113894

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₅S
Molecular Mass
326.36812
Exact Mass
326.09364269
Charge
0
InChI
InChI=1S/C14H18N2O5S/c1-15(10-13(17)18)14(19)11-4-6-12(7-5-11)22(20,21)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,17,18)
InChIKey
WWWLVQPTOBEVQA-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1)CC(=O)O
Isomeric Smiles
S(=O)(=O)(N1CCCC1)c1ccc(C(=O)N(CC(=O)O)C)cc1
Calculated Properties
JChem
Acid pKa
2.7081697
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.5111947
LogD (pH = 7.4)
-3.2921777
Log P
0.20840192
Molar Refractivity
80.5067
Polarizability
31.23921
Polar Surface Area
94.99
Rotatable Bonds
4
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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