Molecule

ID:34200

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-13-10(14)6-4-8(15-2)9(16-3)5-7(6)12-11(13)17/h4-5H,1-3H3,(H,12,17)
InChIKey
BDKPWMLICQGUCR-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)nc(n(c2=O)C)S
Isomeric Smiles
c1(c(cc2c(c1)c(=O)n(c(n2)S)C)OC)OC
Calculated Properties
JChem
Acid pKa
6.3060837
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.612268
LogD (pH = 7.4)
0.81939983
Log P
1.6686854
Molar Refractivity
68.4813
Polarizability
24.99016
Polar Surface Area
51.13
Rotatable Bonds
2
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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