Molecule

ID:81797

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃S
Molecular Mass
237.27494
Exact Mass
237.04596422
Charge
0
InChI
InChI=1S/C11H11NO3S/c1-2-14-11(13)9-7(6-16-10(9)12)8-4-3-5-15-8/h3-6H,2,12H2,1H3
InChIKey
JMLBJOYPNPOBKV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)scc1c1ccco1
Isomeric Smiles
s1c(c(c(c1)c1ccco1)C(=O)OCC)N
Calculated Properties
JChem
Acid pKa
17.362158
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8085146
LogD (pH = 7.4)
2.8085146
Log P
2.8085146
Molar Refractivity
61.3251
Polarizability
24.236477
Polar Surface Area
65.46
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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