Molecule

ID:5788

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₂S
Molecular Mass
224.31924
Exact Mass
224.08710075
Charge
0
InChI
InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1
InChIKey
HEPZYEZEUMVYDV-LLVKDONJSA-N
Canonic Smiles
SC[C@H](C(=O)O)CCCc1ccccc1
Isomeric Smiles
c1ccccc1CCC[C@@H](C(=O)O)CS
Calculated Properties
JChem
Acid pKa
4.8088217
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6872396
LogD (pH = 7.4)
0.912717
Log P
3.4582846
Molar Refractivity
63.5464
Polarizability
24.864975
Polar Surface Area
37.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-3.7
Solubility (Water)
4.44e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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