Molecule

ID:74114

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃OS
Molecular Mass
193.22568
Exact Mass
193.03098286
Charge
0
InChI
InChI=1S/C8H7N3OS/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKey
RAOXPTJDYMBTGU-UHFFFAOYSA-N
Canonic Smiles
Oc1nnc(n1c1ccccc1)S
Isomeric Smiles
n1c(S)n(c2ccccc2)c(n1)O
Calculated Properties
JChem
Acid pKa
7.5274434
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5583708
LogD (pH = 7.4)
1.330734
Log P
1.5623
Molar Refractivity
63.1599
Polarizability
20.211319
Polar Surface Area
50.94
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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