Molecule

ID:113351

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂OS
Molecular Mass
166.20034
Exact Mass
166.02008382
Charge
0
InChI
InChI=1S/C7H6N2OS/c8-7-9-5(4-11-7)6-2-1-3-10-6/h1-4H,(H2,8,9)
InChIKey
CGJGALUSBPYALD-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccco1
Isomeric Smiles
n1c(c2occc2)csc1N
Calculated Properties
JChem
Acid pKa
16.45139
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5771259
LogD (pH = 7.4)
1.58064
Log P
1.580685
Molar Refractivity
42.5952
Polarizability
17.066885
Polar Surface Area
52.05
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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