Molecule

ID:40612

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃S
Molecular Mass
248.29758
Exact Mass
248.05071524
Charge
0
InChI
InChI=1S/C13H12O3S/c1-9-2-4-10(5-3-9)8-16-11-6-7-17-12(11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKey
MYVLJSQSMBUIJV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)COc1ccsc1C(=O)O
Isomeric Smiles
c1(c(ccs1)OCc1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0774565
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1886592
LogD (pH = 7.4)
0.5109601
Log P
3.6239333
Molar Refractivity
66.3211
Polarizability
25.214808
Polar Surface Area
46.53
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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