Molecule

ID:30968

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂S
Molecular Mass
220.24772
Exact Mass
220.03064851
Charge
0
InChI
InChI=1S/C10H8N2O2S/c13-9(14)5-7-6-15-10(12-7)8-3-1-2-4-11-8/h1-4,6H,5H2,(H,13,14)
InChIKey
GVNODPPFELQGRH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1ccccn1
Isomeric Smiles
n1c(scc1CC(=O)O)c1ncccc1
Calculated Properties
JChem
Acid pKa
4.1108294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.44492534
LogD (pH = 7.4)
-1.2436737
Log P
1.8485854
Molar Refractivity
64.7747
Polarizability
21.72085
Polar Surface Area
63.08
Rotatable Bonds
3
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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