Molecule

ID:59623

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c12-8(13)5-7-6-14-9(10-7)11-3-1-2-4-11/h1-4,6H,5H2,(H,12,13)
InChIKey
MMPMGAAYJDEKAT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)n1cccc1
Isomeric Smiles
c1(nc(CC(=O)O)cs1)n1cccc1
Calculated Properties
JChem
Acid pKa
4.5801873
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.87590855
LogD (pH = 7.4)
-0.9192698
Log P
1.8516
Molar Refractivity
61.4277
Polarizability
19.686895
Polar Surface Area
55.12
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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