Molecule

ID:42483

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2,12H2,1H3
InChIKey
CHFISKGSWVIUIX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c(s1)ccc(c2)N
Isomeric Smiles
c1(sc2c(c1)cc(N)cc2)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.507923
LogD (pH = 7.4)
2.5130038
Log P
2.513069
Molar Refractivity
60.6565
Polarizability
23.911482
Polar Surface Area
52.32
Rotatable Bonds
3
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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