Molecule

ID:35636

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₃S
Molecular Mass
262.32416
Exact Mass
262.06636531
Charge
0
InChI
InChI=1S/C14H14O3S/c1-10-3-2-4-11(7-10)8-18-9-12-5-6-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKey
QLIIEYRSWGHQBN-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)CSCc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)CSCc1cc(ccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1149933
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1035962
LogD (pH = 7.4)
0.0010743489
Log P
3.4603145
Molar Refractivity
72.9351
Polarizability
27.631495
Polar Surface Area
50.44
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
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Molecule Details
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References
Bioactivity
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