Molecule

ID:121595

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂S
Molecular Mass
207.24896
Exact Mass
207.03539953
Charge
0
InChI
InChI=1S/C10H9NO2S/c1-2-13-10(12)8-5-3-4-6-9(8)11-7-14/h3-6H,2H2,1H3
InChIKey
TYEPWLJHQLYWSR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1N=C=S
Isomeric Smiles
c1(C(=O)OCC)c(N=C=S)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3553557
LogD (pH = 7.4)
3.355356
Log P
3.355356
Molar Refractivity
59.8948
Polarizability
22.28407
Polar Surface Area
38.66
Rotatable Bonds
4
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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