Molecule

ID:41192

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-15-12(14)11-10(6-7-17-11)16-9-5-3-2-4-8(9)13/h2-7H,13H2,1H3
InChIKey
CLTFLXDIRZFCKH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1Oc1ccccc1N
Isomeric Smiles
c1(c(Oc2c(N)cccc2)ccs1)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5601265
LogD (pH = 7.4)
2.5609548
Log P
2.5609653
Molar Refractivity
65.9144
Polarizability
24.921677
Polar Surface Area
61.55
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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