Molecule

ID:51258

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄S
Molecular Mass
230.241
Exact Mass
230.03612781
Charge
0
InChI
InChI=1S/C8H10N2O4S/c1-5-6(7(11)14-2)4-9-8(10-5)15(3,12)13/h4H,1-3H3
InChIKey
DAARAGLJRWMQRI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(nc1C)S(=O)(=O)C
Isomeric Smiles
c1(S(=O)(=O)C)nc(c(C(=O)OC)cn1)C
Calculated Properties
JChem
Acid pKa
19.036816
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.29632285
LogD (pH = 7.4)
-0.29632285
Log P
-0.29632285
Molar Refractivity
53.2887
Polarizability
20.89239
Polar Surface Area
86.22
Rotatable Bonds
3
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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