Molecule

ID:40953

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₅O₂S
Molecular Mass
225.22778
Exact Mass
225.03204549
Charge
0
InChI
InChI=1S/C7H7N5O2S/c1-15-7-10-6-9-2-3(5(13)14)4(8)12(6)11-7/h2H,8H2,1H3,(H,13,14)
InChIKey
LGVRZGGAFXBZNJ-UHFFFAOYSA-N
Canonic Smiles
CSc1nn2c(n1)ncc(c2N)C(=O)O
Isomeric Smiles
n12c(nc(n2)SC)ncc(c1N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.295766
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.14100769
LogD (pH = 7.4)
-1.8785715
Log P
1.0875037
Molar Refractivity
67.5197
Polarizability
20.07563
Polar Surface Area
106.4
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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