Molecule

ID:57718

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
InChIKey
JRLMMJNORORYPO-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc([nH]1)c1ccccc1
Isomeric Smiles
[nH]1c(nnc1S)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.499491
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3872468
LogD (pH = 7.4)
2.3551917
Log P
2.3876736
Molar Refractivity
61.9769
Polarizability
19.597927
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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