Molecule

ID:43405

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃S
Molecular Mass
292.35344
Exact Mass
292.08816338
Charge
0
InChI
InChI=1S/C14H16N2O3S/c1-8-13(9(2)17)20-14(15-8)16-11-7-10(18-3)5-6-12(11)19-4/h5-7H,1-4H3,(H,15,16)
InChIKey
DYIVNLBDEYHCFH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Nc1nc(c(s1)C(=O)C)C)OC
Isomeric Smiles
c1(nc(c(s1)C(=O)C)C)Nc1cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
10.714108
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2622552
LogD (pH = 7.4)
2.2621226
Log P
2.2623289
Molar Refractivity
76.9307
Polarizability
29.419579
Polar Surface Area
60.45
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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