Molecule

ID:112983

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃S
Molecular Mass
292.35344
Exact Mass
292.08816338
Charge
0
InChI
InChI=1S/C14H16N2O3S/c1-4-19-13(17)12-9(2)15-14(20-12)16-10-5-7-11(18-3)8-6-10/h5-8H,4H2,1-3H3,(H,15,16)
InChIKey
ZFIMRNUTFJMLAF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)Nc1ccc(cc1)OC
Isomeric Smiles
c1(sc(nc1C)Nc1ccc(cc1)OC)C(=O)OCC
Calculated Properties
JChem
Polar Surface Area
60.45
Acid pKa
12.714573
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2226214
LogD (pH = 7.4)
3.2226353
Log P
3.2226377
Molar Refractivity
76.8386
Polarizability
29.433285
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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