Molecule

ID:121080

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂OS
Molecular Mass
166.20034
Exact Mass
166.02008382
Charge
0
InChI
InChI=1S/C7H6N2OS/c8-7-3-6(9-10-7)5-1-2-11-4-5/h1-4H,8H2
InChIKey
YGJKWZMVXNZAOT-UHFFFAOYSA-N
Canonic Smiles
Nc1onc(c1)c1cscc1
Isomeric Smiles
c1c(noc1N)c1cscc1
Calculated Properties
JChem
Acid pKa
15.750339
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4116112
LogD (pH = 7.4)
1.4116731
Log P
1.4116739
Molar Refractivity
43.3237
Polarizability
17.062998
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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