Molecule

ID:75363

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-8-7(10-11-12-8)6-4-2-1-3-5-6/h1-5H,9H2
InChIKey
VPHYLVGCMWSAEJ-UHFFFAOYSA-N
Canonic Smiles
Nc1snnc1c1ccccc1
Isomeric Smiles
n1nsc(c1c1ccccc1)N
Calculated Properties
JChem
Acid pKa
16.48059
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9320906
LogD (pH = 7.4)
1.9321287
Log P
1.9321291
Molar Refractivity
48.9805
Polarizability
19.328745
Polar Surface Area
51.8
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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