Molecule

ID:41800

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃S
Molecular Mass
248.29758
Exact Mass
248.05071524
Charge
0
InChI
InChI=1S/C13H12O3S/c1-15-13(14)12-11(7-8-17-12)16-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKey
HYPDTMLOYBAWGP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1OCc1ccccc1
Isomeric Smiles
c1(c(ccs1)OCc1ccccc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.456406
LogD (pH = 7.4)
3.456406
Log P
3.456406
Molar Refractivity
66.049
Polarizability
25.537455
Polar Surface Area
35.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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