Molecule

ID:35406

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₄S
Molecular Mass
219.21836
Exact Mass
219.03137678
Charge
0
InChI
InChI=1S/C6H9N3O4S/c1-9(3-6(10)11)14(12,13)5-2-7-4-8-5/h2,4H,3H2,1H3,(H,7,8)(H,10,11)
InChIKey
LVBYKMXLPBIDSP-UHFFFAOYSA-N
Canonic Smiles
CN(S(=O)(=O)c1[nH]cnc1)CC(=O)O
Isomeric Smiles
S(=O)(=O)(c1[nH]cnc1)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
2.6890485
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.6869373
LogD (pH = 7.4)
-5.4730535
Log P
-2.2243466
Molar Refractivity
46.302
Polarizability
18.735197
Polar Surface Area
103.36
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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