Molecule

ID:12933

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S
Molecular Mass
193.22238
Exact Mass
193.01974947
Charge
0
InChI
InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3
InChIKey
UNXVHBOJSCWVCD-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccccc1C(=O)OC
Isomeric Smiles
c1ccc(c(c1)C(=O)OC)N=C=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9985478
LogD (pH = 7.4)
2.998548
Log P
2.998548
Molar Refractivity
55.1462
Polarizability
20.443018
Polar Surface Area
38.66
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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