Molecule

ID:57552

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S
Molecular Mass
278.32686
Exact Mass
278.07251332
Charge
0
InChI
InChI=1S/C13H14N2O3S/c1-4-17-12(16)11-9(3)15-13(19-11)18-10-6-5-8(2)14-7-10/h5-7H,4H2,1-3H3
InChIKey
CDSFGMQCCFHPRG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)Oc1ccc(nc1)C
Isomeric Smiles
n1c(Oc2cnc(cc2)C)sc(c1C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2265737
LogD (pH = 7.4)
2.352478
Log P
2.354368
Molar Refractivity
70.5646
Polarizability
27.420898
Polar Surface Area
61.31
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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