Molecule

ID:115233

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c1-5-2-7(12)11-6(3-8(13)14)4-15-9(11)10-5/h2,6H,3-4H2,1H3,(H,13,14)
InChIKey
IWXQNYLILCZMAW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)n2c(n1)SCC2CC(=O)O
Isomeric Smiles
n12c(nc(cc1=O)C)SCC2CC(=O)O
Calculated Properties
JChem
Acid pKa
4.005163
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.870397
LogD (pH = 7.4)
-2.5219686
Log P
0.6341382
Molar Refractivity
56.6732
Polarizability
21.251102
Polar Surface Area
69.97
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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