Molecule

ID:115232

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c1-5-3-10-9-11(8(5)14)6(4-15-9)2-7(12)13/h3,6H,2,4H2,1H3,(H,12,13)
InChIKey
CPMKBELWEKYDGC-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2n(c1=O)C(CC(=O)O)CS2
Isomeric Smiles
n12c(ncc(c1=O)C)SCC2CC(=O)O
Calculated Properties
JChem
Acid pKa
4.005372
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6767229
LogD (pH = 7.4)
-2.3283727
Log P
0.827616
Molar Refractivity
55.2112
Polarizability
21.251036
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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