Molecule

ID:30019

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-8-11-7(5-12-8)6-3-1-2-4-10-6/h1-5H,(H2,9,11)
InChIKey
BLKHMTAXNXLDJP-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccccn1
Isomeric Smiles
n1c(csc1N)c1ncccc1
Calculated Properties
JChem
Acid pKa
16.507267
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6885463
LogD (pH = 7.4)
1.6886153
Log P
1.6886163
Molar Refractivity
47.6754
Polarizability
19.291815
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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