Molecule

ID:83388

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂S
Molecular Mass
176.23822
Exact Mass
176.04081927
Charge
0
InChI
InChI=1S/C9H8N2S/c1-7-9(10-11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
JRIBFXXOLIOOTM-UHFFFAOYSA-N
Canonic Smiles
Cc1snnc1c1ccccc1
Isomeric Smiles
n1nc(c(s1)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2409167
LogD (pH = 7.4)
3.2409198
Log P
3.2409198
Molar Refractivity
50.1765
Polarizability
19.970438
Polar Surface Area
25.78
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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