Molecule

ID:40148

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃S
Molecular Mass
290.33756
Exact Mass
290.07251332
Charge
0
InChI
InChI=1S/C14H14N2O3S/c1-9-11(8-17)13(16(2)15-9)20-12-7-5-4-6-10(12)14(18)19-3/h4-8H,1-3H3
InChIKey
JIJZPOXNXYZYDD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1Sc1n(C)nc(c1C=O)C
Isomeric Smiles
c1(c(c(nn1C)C)C=O)Sc1c(C(=O)OC)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5263867
LogD (pH = 7.4)
2.5264945
Log P
2.526496
Molar Refractivity
90.0996
Polarizability
29.645973
Polar Surface Area
61.19
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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