Molecule

ID:115712

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c12-7(13)3-6-4-15-9(10-6)11-8(14)5-1-2-5/h4-5H,1-3H2,(H,12,13)(H,10,11,14)
InChIKey
KJGBIOSXIXCOGE-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1scc(n1)CC(=O)O
Isomeric Smiles
c1(NC(=O)C2CC2)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
3.807992
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.33716503
LogD (pH = 7.4)
-1.9015282
Log P
1.3573939
Molar Refractivity
53.9375
Polarizability
20.321228
Polar Surface Area
79.29
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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