Molecule

ID:71670

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃OS
Molecular Mass
193.22568
Exact Mass
193.03098286
Charge
0
InChI
InChI=1S/C8H7N3OS/c12-6-3-1-5(2-4-6)7-9-8(13)11-10-7/h1-4,12H,(H2,9,10,11,13)
InChIKey
GHQAENHMNKYJGV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nnc([nH]1)S
Isomeric Smiles
[nH]1c(nnc1c1ccc(cc1)O)S
Calculated Properties
JChem
Acid pKa
7.6351213
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3898463
LogD (pH = 7.4)
1.1775984
Log P
1.3929863
Molar Refractivity
63.7946
Polarizability
20.199726
Polar Surface Area
61.8
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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