Molecule

ID:85995

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂S
Molecular Mass
176.23822
Exact Mass
176.04081927
Charge
0
InChI
InChI=1S/C9H8N2S/c1-7-2-4-8(5-3-7)9-10-6-11-12-9/h2-6H,1H3
InChIKey
AMMKYYUZGBXXKP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1ncns1
Isomeric Smiles
n1c(c2ccc(cc2)C)snc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.871234
LogD (pH = 7.4)
2.8712363
Log P
2.8712363
Molar Refractivity
61.2225
Polarizability
19.287914
Polar Surface Area
25.78
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
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References
Bioactivity
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