Molecule

ID:75423

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-16-8-5-3-7(4-6-8)10-9(13)11(18-14-10)12(15)17-2/h3-6H,13H2,1-2H3
InChIKey
YYHKNECMRVXILO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nsc(c1N)C(=O)OC
Isomeric Smiles
n1c(c2ccc(cc2)OC)c(c(s1)C(=O)OC)N
Calculated Properties
JChem
Acid pKa
17.739883
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7752528
LogD (pH = 7.4)
2.775254
Log P
2.775254
Molar Refractivity
69.7362
Polarizability
27.154781
Polar Surface Area
74.44
Rotatable Bonds
4
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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