Molecule

ID:71692

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃S
Molecular Mass
237.27494
Exact Mass
237.04596422
Charge
0
InChI
InChI=1S/C11H11NO3S/c1-15-10(13)6-7-12-8-4-2-3-5-9(8)16-11(12)14/h2-5H,6-7H2,1H3
InChIKey
BQLJXYIXNSXXPF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCn1c(=O)sc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)sc(=O)n2CCC(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7144706
LogD (pH = 7.4)
1.7144706
Log P
1.7144706
Molar Refractivity
61.3765
Polarizability
23.866236
Polar Surface Area
46.61
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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