Molecule

ID:83124

General Information
Structure
Molecular Formula
C₉H₉NO₂S
Molecular Mass
195.23826
Exact Mass
195.03539953
Charge
0
InChI
InChI=1S/C9H9NO2S/c10-9(13)6-1-2-7-8(5-6)12-4-3-11-7/h1-2,5H,3-4H2,(H2,10,13)
InChIKey
IVHHEZXXQRXOCK-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc2c(c1)OCCO2
Isomeric Smiles
S=C(c1ccc2c(c1)OCCO2)N
Calculated Properties
JChem
Acid pKa
12.3096895
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2268883
LogD (pH = 7.4)
1.226893
Log P
1.2268882
Molar Refractivity
54.0847
Polarizability
20.836918
Polar Surface Area
44.48
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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