Molecule

ID:101074

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂S
Molecular Mass
195.23826
Exact Mass
195.03539953
Charge
0
InChI
InChI=1S/C9H9NO2S/c10-9(13)6-2-1-3-7-8(6)12-5-4-11-7/h1-3H,4-5H2,(H2,10,13)
InChIKey
AVMKLXGLAIAZCG-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1cccc2c1OCCO2
Isomeric Smiles
c1(c2c(OCCO2)ccc1)C(=S)N
Calculated Properties
JChem
Acid pKa
11.332984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2268888
LogD (pH = 7.4)
1.2269335
Log P
1.2268882
Molar Refractivity
54.0847
Polarizability
20.840542
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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