Molecule

ID:113718

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄S
Molecular Mass
251.25846
Exact Mass
251.02522877
Charge
0
InChI
InChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKey
MCOAUWGCLSIVNL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CN1C(=O)CSC1=O
Isomeric Smiles
N1(C(=O)SCC1=O)Cc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.065139
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.11908431
LogD (pH = 7.4)
-1.792557
Log P
1.3279679
Molar Refractivity
62.3051
Polarizability
23.767418
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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