Molecule

ID:33360

General Information
Structure
Molecular Formula
C₈H₉N₃O₂S
Molecular Mass
211.24096
Exact Mass
211.04154754
Charge
0
InChI
InChI=1S/C8H9N3O2S/c9-11-8(14)10-6-3-1-2-5(4-6)7(12)13/h1-4H,9H2,(H,12,13)(H2,10,11,14)
InChIKey
NURGLFIQOUIBTI-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1cccc(c1)C(=O)O
Isomeric Smiles
C(=S)(Nc1cc(C(=O)O)ccc1)NN
Calculated Properties
JChem
Acid pKa
4.1146016
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
-0.4610053
LogD (pH = 7.4)
-2.0763922
Log P
0.6223692
Molar Refractivity
59.3289
Polarizability
21.636415
Polar Surface Area
87.38
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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