Molecule

ID:92602

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c1-11-7(6-12)5-8(10-11)9-3-2-4-13-9/h2-6H,1H3
InChIKey
RKARRIJZFBGKSH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(nn1C)c1cccs1
Isomeric Smiles
s1c(ccc1)c1nn(c(c1)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8438299
LogD (pH = 7.4)
1.8438331
Log P
1.8438331
Molar Refractivity
63.077
Polarizability
20.413666
Polar Surface Area
34.89
Rotatable Bonds
2
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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