Molecule

ID:115351

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₄S₂
Molecular Mass
347.40872
Exact Mass
347.0285999
Charge
0
InChI
InChI=1S/C16H13NO4S2/c1-20-11-4-2-3-10(7-11)13-9-23-16(17-13)22-8-12-5-6-14(21-12)15(18)19/h2-7,9H,8H2,1H3,(H,18,19)
InChIKey
NYTDUCCYYJHCTG-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1csc(n1)SCc1ccc(o1)C(=O)O
Isomeric Smiles
n1c(scc1c1cc(OC)ccc1)SCc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.1162462
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5657841
LogD (pH = 7.4)
0.463285
Log P
3.9225285
Molar Refractivity
89.0664
Polarizability
35.297268
Polar Surface Area
72.56
Rotatable Bonds
6
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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