Molecule

ID:52151

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₂S
Molecular Mass
211.24096
Exact Mass
211.04154754
Charge
0
InChI
InChI=1S/C8H9N3O2S/c9-11-8(14)10-5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H2,10,11,14)
InChIKey
CUFDXBXAIGZTLT-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc2c(c1)OCO2
Isomeric Smiles
NNC(=S)Nc1cc2c(cc1)OCO2
Calculated Properties
JChem
Acid pKa
9.353865
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.087653
LogD (pH = 7.4)
1.0893952
Log P
1.094038
Molar Refractivity
57.8396
Polarizability
21.773458
Polar Surface Area
68.54
Rotatable Bonds
1
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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