Molecule

ID:35378

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂S
Molecular Mass
197.25414
Exact Mass
197.0510496
Charge
0
InChI
InChI=1S/C9H11NO2S/c11-7-8-1-2-9(13-8)10-3-5-12-6-4-10/h1-2,7H,3-6H2
InChIKey
MWCGENRKAMIZLZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(s1)N1CCOCC1
Isomeric Smiles
c1(sc(cc1)C=O)N1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.654169
LogD (pH = 7.4)
1.654169
Log P
1.654169
Molar Refractivity
52.1949
Polarizability
19.401854
Polar Surface Area
29.54
Rotatable Bonds
2
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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