Molecule

ID:36837

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₅S
Molecular Mass
296.29908
Exact Mass
296.04669249
Charge
0
InChI
InChI=1S/C12H12N2O5S/c1-6-8(11(16)18-2)10(14-7(15)4-5-13)20-9(6)12(17)19-3/h4H2,1-3H3,(H,14,15)
InChIKey
JIXXBHAUOPJKCQ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)OC
Isomeric Smiles
c1(c(c(c(C(=O)OC)s1)C)C(=O)OC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.7167845
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.410361
LogD (pH = 7.4)
2.4084013
Log P
2.410386
Molar Refractivity
71.386
Polarizability
26.436632
Polar Surface Area
105.49
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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