Molecule

ID:113647

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₄S
Molecular Mass
317.3596
Exact Mass
317.07217897
Charge
0
InChI
InChI=1S/C16H15NO4S/c18-16(19)13-5-7-15(8-6-13)22(20,21)17-10-9-12-3-1-2-4-14(12)11-17/h1-8H,9-11H2,(H,18,19)
InChIKey
QLWLSZNKQJSZJE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)cccc2
Isomeric Smiles
S(=O)(=O)(N1Cc2c(CC1)cccc2)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.533399
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.48903042
LogD (pH = 7.4)
-0.91656625
Log P
2.4485734
Molar Refractivity
83.1877
Polarizability
32.3336
Polar Surface Area
74.68
Rotatable Bonds
2
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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