Molecule

ID:72135

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c1-2-15(12,13)6-3-4-8-7(5-6)11-9(10)14-8/h3-5H,2H2,1H3,(H2,10,11)
InChIKey
FUXAZMZRMRYBFX-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc2c(c1)nc(o2)N
Isomeric Smiles
S(=O)(=O)(c1cc2nc(oc2cc1)N)CC
Calculated Properties
JChem
Acid pKa
13.738717
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5244871
LogD (pH = 7.4)
0.5244949
Log P
0.5244952
Molar Refractivity
55.566
Polarizability
22.808035
Polar Surface Area
86.19
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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