Molecule

ID:116101

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄S
Molecular Mass
282.31556
Exact Mass
282.06742794
Charge
0
InChI
InChI=1S/C12H14N2O4S/c1-14(6-9(15)16)12-13-10-7(17-2)4-5-8(18-3)11(10)19-12/h4-5H,6H2,1-3H3,(H,15,16)
InChIKey
NXNKPHIQMSJPAZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)N(CC(=O)O)C)OC
Isomeric Smiles
c1(nc2c(s1)c(ccc2OC)OC)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.2127323
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.7454488
LogD (pH = 7.4)
-0.9675574
Log P
1.9552271
Molar Refractivity
70.0416
Polarizability
27.88628
Polar Surface Area
71.89
Rotatable Bonds
5
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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