Molecule

ID:72239

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₃S
Molecular Mass
201.20308
Exact Mass
201.0208121
Charge
0
InChI
InChI=1S/C6H7N3O3S/c1-2-12-5(11)4(10)8-6-9-7-3-13-6/h3H,2H2,1H3,(H,8,9,10)
InChIKey
COMZTEVQVAPBCR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)Nc1nncs1
Isomeric Smiles
c1(NC(=O)C(=O)OCC)scnn1
Calculated Properties
JChem
Acid pKa
9.449006
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3658351
LogD (pH = 7.4)
0.36221272
Log P
0.36588177
Molar Refractivity
47.0381
Polarizability
16.859035
Polar Surface Area
81.18
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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