Molecule

ID:52783

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S
Molecular Mass
278.32686
Exact Mass
278.07251332
Charge
0
InChI
InChI=1S/C13H14N2O3S/c1-13(2,3)18-12(17)15-11-14-10-8(7-16)5-4-6-9(10)19-11/h4-7H,1-3H3,(H,14,15,17)
InChIKey
AJAFEUPCFVMWDG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc2c1nc(s2)NC(=O)OC(C)(C)C
Isomeric Smiles
c1ccc2c(c1C=O)nc(s2)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.061052
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4211833
LogD (pH = 7.4)
3.4211762
Log P
3.4211853
Molar Refractivity
73.4782
Polarizability
28.651802
Polar Surface Area
68.29
Rotatable Bonds
4
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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