Molecule

ID:114726

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂OS
Molecular Mass
166.20034
Exact Mass
166.02008382
Charge
0
InChI
InChI=1S/C7H6N2OS/c10-6-4-11-7-5(9-6)2-1-3-8-7/h1-3H,4H2,(H,9,10)
InChIKey
BOASKSPVGGTZKJ-UHFFFAOYSA-N
Canonic Smiles
C1Sc2ncccc2NC1=O
Isomeric Smiles
N1C(=O)CSc2c1cccn2
Calculated Properties
JChem
Acid pKa
11.767506
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6050842
LogD (pH = 7.4)
0.6059249
Log P
0.6059536
Molar Refractivity
45.425
Polarizability
16.661007
Polar Surface Area
41.99
Rotatable Bonds
0
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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