Molecule

ID:77538

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S
Molecular Mass
193.22238
Exact Mass
193.01974947
Charge
0
InChI
InChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2
InChIKey
PUJWRDBPAFJUJW-UHFFFAOYSA-N
Canonic Smiles
S=C=NCc1ccc2c(c1)OCO2
Isomeric Smiles
O1c2c(cc(cc2)CN=C=S)OC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4173567
LogD (pH = 7.4)
2.4173567
Log P
2.4173567
Molar Refractivity
51.7086
Polarizability
20.345024
Polar Surface Area
30.82
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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