Molecule

ID:39760

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₂S
Molecular Mass
222.30336
Exact Mass
222.07145069
Charge
0
InChI
InChI=1S/C12H14O2S/c1-9(13)3-8-12(14)10-4-6-11(15-2)7-5-10/h4-7H,3,8H2,1-2H3
InChIKey
HSJZPSYCLXIRPN-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)C(=O)CCC(=O)C
Isomeric Smiles
C(=O)(c1ccc(SC)cc1)CCC(=O)C
Calculated Properties
JChem
Acid pKa
14.090395
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3135986
LogD (pH = 7.4)
2.3135986
Log P
2.3135986
Molar Refractivity
63.6641
Polarizability
24.542477
Polar Surface Area
34.14
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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