Molecule

ID:51997

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
InChIKey
XIAZBEQOUOVUEY-JTQLQIEISA-N
Canonic Smiles
COC(=O)[C@H](Cc1ccccc1)N=C=S
Isomeric Smiles
N(=C=S)[C@H](C(=O)OC)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.918618
LogD (pH = 7.4)
2.918618
Log P
2.918618
Molar Refractivity
61.2957
Polarizability
24.175205
Polar Surface Area
38.66
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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