Molecule

ID:27666

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S
Molecular Mass
193.22238
Exact Mass
193.01974947
Charge
0
InChI
InChI=1S/C9H7NO2S/c13-6-10-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2
InChIKey
KALNNFRLHRAJNK-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc2c(c1)OCCO2
Isomeric Smiles
C(=Nc1cc2c(OCCO2)cc1)=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5082018
LogD (pH = 7.4)
2.5082035
Log P
2.5082035
Molar Refractivity
54.0783
Polarizability
20.328966
Polar Surface Area
30.82
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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