Molecule

ID:41948

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₄S
Molecular Mass
306.33696
Exact Mass
306.06742794
Charge
0
InChI
InChI=1S/C14H14N2O4S/c1-10-3-6-12(7-4-10)21(18,19)16-13-8-5-11(9-15-13)14(17)20-2/h3-9H,1-2H3,(H,15,16)
InChIKey
QHLDZCPKBKBYKO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc/c(=N/S(=O)(=O)c2ccc(cc2)C)/[nH]c1
Isomeric Smiles
S(=O)(=O)(/N=c/1\[nH]cc(C(=O)OC)cc1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
9.72746
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6143019
LogD (pH = 7.4)
1.612537
Log P
1.614396
Molar Refractivity
79.0278
Polarizability
30.577225
Polar Surface Area
84.83
Rotatable Bonds
3
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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