Molecule

ID:30233

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c1-6-3-2-4-7(5-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChIKey
ZWFUVAUYXCCMQQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)c1nnc(o1)S
Isomeric Smiles
o1c(nnc1S)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
7.284543
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.263527
LogD (pH = 7.4)
1.9284801
Log P
2.2703345
Molar Refractivity
64.6095
Polarizability
20.559013
Polar Surface Area
38.92
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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