Molecule

ID:39681

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₅S
Molecular Mass
313.36936
Exact Mass
313.09839371
Charge
0
InChI
InChI=1S/C14H19NO5S/c1-20-12-4-2-11(3-5-12)13(10-14(16)17)15-6-8-21(18,19)9-7-15/h2-5,13H,6-10H2,1H3,(H,16,17)
InChIKey
UIMZKCALBIDFJG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(N1CCS(=O)(=O)CC1)CC(=O)O
Isomeric Smiles
S1(=O)(=O)CCN(C(CC(=O)O)c2ccc(cc2)OC)CC1
Calculated Properties
JChem
Acid pKa
3.8666737
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.7087075
LogD (pH = 7.4)
-3.1513183
Log P
-0.28068224
Molar Refractivity
77.1199
Polarizability
31.282053
Polar Surface Area
83.91
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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