Molecule

ID:12864

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄S
Molecular Mass
280.29968
Exact Mass
280.05177787
Charge
0
InChI
InChI=1S/C12H12N2O4S/c1-8-4-2-3-5-9(8)17-6-10-13-14-12(18-10)19-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
CBQYQOOBUVKLHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(o1)COc1ccccc1C
Isomeric Smiles
n1nc(oc1COc1c(cccc1)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1656022
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7223461
LogD (pH = 7.4)
-1.8641076
Log P
1.5871918
Molar Refractivity
70.892
Polarizability
26.696505
Polar Surface Area
85.45
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
No Data Available
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Molecule Details
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References
Bioactivity
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