Molecule

ID:6990

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂S
Molecular Mass
176.23822
Exact Mass
176.04081927
Charge
0
InChI
InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
InChIKey
PYSJLPAOBIGQPK-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccccc1
Isomeric Smiles
n1c(scc1c1ccccc1)N
Calculated Properties
JChem
Acid pKa
16.703466
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5049472
LogD (pH = 7.4)
2.5202396
Log P
2.5204384
Molar Refractivity
50.2043
Polarizability
20.192524
Polar Surface Area
38.91
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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