Molecule

ID:121592

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)7-2-4-8(5-3-7)10-6-13/h2-5H,1H3
InChIKey
WIZODHILGBTPPA-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)C(=O)OC
Isomeric Smiles
C(=Nc1ccc(C(=O)OC)cc1)=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9985473
LogD (pH = 7.4)
2.998548
Log P
2.998548
Molar Refractivity
55.1462
Polarizability
20.439865
Polar Surface Area
38.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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