Molecule

ID:35211

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₃S
Molecular Mass
260.30828
Exact Mass
260.05071524
Charge
0
InChI
InChI=1S/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16)
InChIKey
QMMBYYCLUIZAIF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)CCc1c2sc(c1)C(=O)O
Isomeric Smiles
c12sc(cc1CCc1c2ccc(c1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3480759
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4559487
LogD (pH = 7.4)
0.17762186
Log P
3.5930872
Molar Refractivity
69.8678
Polarizability
27.583376
Polar Surface Area
46.53
Rotatable Bonds
2
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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