Molecule

ID:36167

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅S
Molecular Mass
195.24486
Exact Mass
195.05786631
Charge
0
InChI
InChI=1S/C7H9N5S/c8-6-5(2-1-3-10-6)4-11-12-7(9)13/h1-4H,(H2,8,10)(H3,9,12,13)/b11-4+
InChIKey
ACRVHTZODRLDFR-NYYWCZLTSA-N
Canonic Smiles
Nc1ncccc1/C=N/NC(=S)N
Isomeric Smiles
C(=S)(N/N=C/c1c(nccc1)N)N
Calculated Properties
JChem
Acid pKa
11.701613
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.85904896
LogD (pH = 7.4)
0.1757459
Log P
0.2131435
Molar Refractivity
57.0896
Polarizability
20.682463
Polar Surface Area
89.32
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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